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Search term: MF = 'C_{13}H_{18}O_{2}'
ChemSpider 2D Image | 4'-Hydroxyheptanophenone | C13H18O2

4'-Hydroxyheptanophenone

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID502795

More details:

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

1-(4-Hydroxyphenyl)-1-heptanon [German] [ACD/IUPAC Name]
1-(4-Hydroxyphenyl)-1-heptanone [ACD/IUPAC Name]
1-(4-Hydroxyphényl)-1-heptanone [French] [ACD/IUPAC Name]
1-(4-hydroxyphenyl)heptan-1-one
14392-72-4 [RN]
1-Heptanone, 1-(4-hydroxyphenyl)- [ACD/Index Name]
4'-Hydroxyheptanophenone
4-Hydroxyphenyl hexyl ketone
[14392-72-4] [RN]
1-benzhydrylindoline-2,3-dione
More...

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

MFCD00191523 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 351.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 149.8±13.0 °C
Index of Refraction: 1.519
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.64
ACD/KOC (pH 5.5): 2916.42
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 418.31
ACD/KOC (pH 7.4): 2506.93
Polar Surface Area: 37 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 201.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  118.2
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  619.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-009  atm-m3/mole
   Group Method:   7.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.889E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -6.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0755  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5608
   Biowin6 (MITI Non-Linear Model):   0.6317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1242
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 10.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.00637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0051 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1673
      Log Koc:  3.223 

 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 = 1.270 (BCF = 18.61)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.112E+005  hours   (4635 days)
    Half-Life from Model Lake : 1.214E+006  hours   (5.057E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.107           6.42         1000       
   Water     17.5            360          1000       
   Soil      81.4            720          1000       
   Sediment  1.06            3.24e+003    0          
     Persistence Time: 703 hr

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