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ChemSpider 2D Image | MFCD00130048 | C10H11NO5

MFCD00130048

  • Molecular FormulaC10H11NO5
  • Average mass225.198 Da
  • Monoisotopic mass225.063721 Da
  • ChemSpider ID70137

More details:

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

1-(4,5-dimethoxy-2-nitrophenyl)ethan-1-one
1-(4,5-Dimethoxy-2-nitrophenyl)ethanon [German] [ACD/IUPAC Name]
1-(4,5-Dimethoxy-2-nitrophenyl)ethanone [ACD/IUPAC Name]
1-(4,5-DIMETHOXY-2-NITRO-PHENYL)-ETHANONE
1-(4,5-Diméthoxy-2-nitrophényl)éthanone [French] [ACD/IUPAC Name]
2'-nitro-4',5'-dimethoxyacetophenone
4101-32-0 [RN]
Ethanone, 1-(4,5-dimethoxy-2-nitrophenyl)- [ACD/Index Name]
MFCD00130048
[4101-32-0] [RN]
More...

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

ZINC00500791 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 184.5±28.5 °C
Index of Refraction: 1.534
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.85
ACD/KOC (pH 5.5): 178.95
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.85
ACD/KOC (pH 7.4): 178.95
Polar Surface Area: 81 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 180.8±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000299 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):  1408
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1026.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   6.00E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.303E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6059
   Biowin2 (Non-Linear Model)     :   0.7934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3804
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1566
 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):  0.0399 Pa (0.000299 mm Hg)
  Log Koa (Koawin est  ): 9.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  0.000614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00271 
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.0468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2428 E-12 cm3/molecule-sec
      Half-Life =     3.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.13
      Log Koc:  1.449 

 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 = -0.665 (BCF = 0.2162)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  6E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.465E+004  hours   (610.2 days)
    Half-Life from Model Lake : 1.599E+005  hours   (6662 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.633           79.2         1000       
   Water     40.7            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 940 hr

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