Jump to main content Jump to site nav

This is the legacy version of ChemSpider, please consider trying the new ChemSpider:

https://www.chemspider.com

Found 1618 results

Search term: DATA_SOURCE in ('CMLD-BU')

3-NITROCHALCONE

Molecular FormulaC₁₅H₁₁NO₃
Average mass253.253 Da
Monoisotopic mass253.073898 Da
ChemSpider ID4520653

- Double-bond stereo

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]

(2E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-one [ACD/IUPAC Name]

(2E)-3-(3-Nitrophényl)-1-phényl-2-propén-1-one [French] [ACD/IUPAC Name]

(2E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one

(E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-one

2-Propen-1-one, 3- (3-nitrophenyl)-1-phenyl-

2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-, (2E)- [ACD/Index Name]

2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-, (E)-

3-NITROCHALCONE

614-48-2 [RN]

More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08902 [DBID]

AIDS136023 [DBID]

AIDS-136023 [DBID]

CCRIS 1670 [DBID]

NSC 5536 [DBID]

NSC39789 [DBID]

NSC636933 [DBID]

UPCMLD00WMAL2-117 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties

Experimental Melting Point:

Miscellaneous

Safety:

Gas Chromatography
- Retention Index (Kovats):
  
  2205 (estimated with error: 89) NIST Spectra mainlib_342564, mainlib_234560, replib_145322

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	418.7±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	67.2±3.0 kJ/mol
Flash Point:	199.9±21.5 °C
Index of Refraction:	1.651
Molar Refractivity:	73.7±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.91
ACD/LogD (pH 5.5):	3.43
ACD/BCF (pH 5.5):	236.64
ACD/KOC (pH 5.5):	1741.74
ACD/LogD (pH 7.4):	3.43
ACD/BCF (pH 7.4):	236.64
ACD/KOC (pH 7.4):	1741.74
Polar Surface Area:	63 Å²
Polarizability:	29.2±0.5 10^-24cm³
Surface Tension:	53.9±3.0 dyne/cm
Molar Volume:	201.7±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    MP  (exp database):  145.5 deg C
    Subcooled liquid VP: 1.68E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.954
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.297 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.381E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -7.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4569
   Biowin2 (Non-Linear Model)     :   0.1480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0248
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5576
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.0199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7466 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.4066 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.902 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.259 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4141
      Log Koc:  3.617 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.136 (BCF = 13.67)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+006  hours   (4.248E+004 days)
    Half-Life from Model Lake : 1.112E+007  hours   (4.634E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00701         8.14         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.814           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Found 1618 results

3-NITROCHALCONE

More details:

Experimental Melting Point:

Safety:

Retention Index (Kovats):

Search ChemSpider:

Search Google: