ChemSpider 2D Image | 4-Chlorophenylacetic acid | C8H7ClO2

4-Chlorophenylacetic acid

  • Molecular FormulaC8H7ClO2
  • Average mass170.593 Da
  • Monoisotopic mass170.013458 Da
  • ChemSpider ID15093

More details:






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

(4-Chlorophenyl)acetic acid [ACD/IUPAC Name]
(4-Chlorphenyl)essigsäure [German] [ACD/IUPAC Name]
1878-66-6 [RN]
217-521-6 [EINECS]
4-Chlorobenzeneacetic acid
4-Chlorophenylacetic acid
Acetic acid, (p-chlorophenyl)-
Acetic acid, 4-chlorophenyl-
Acide (4-chlorophényl)acétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004344 [DBID]
139262_ALDRICH [DBID]
AIDS017634 [DBID]
AIDS-017634 [DBID]
AQ-917/41718247 [DBID]
bmse000395 [DBID]
BRN 1072816 [DBID]
C03077 [DBID]
CCRIS 4693 [DBID]
CHEBI:30749 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 294.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 131.7±20.4 °C
Index of Refraction: 1.570
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 14.77
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 128.8±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) =  2.07
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000487  (Modified Grain method)
    MP  (exp database):  105-108 deg C
    Subcooled liquid VP: 0.00295 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):  2347
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.658E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -5.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6113
   Biowin2 (Non-Linear Model)     :   0.4479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3691
   Biowin6 (MITI Non-Linear Model):   0.2446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1171
 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):  0.393 Pa (0.00295 mm Hg)
  Log Koa (Koawin est  ): 7.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-006 
       Octanol/air (Koa) model:  2.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000275 
       Mackay model           :  0.00061 
       Octanol/air (Koa) model:  0.00193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6351 E-12 cm3/molecule-sec
      Half-Life =     4.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.41
      Log Koc:  1.627 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  3.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.332E+004  hours   (971.5 days)
    Half-Life from Model Lake : 2.545E+005  hours   (1.06E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.535           97.4         1000       
   Water     22.5            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0914          3.24e+003    0          
     Persistence Time: 671 hr




                    

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