ChemSpider 2D Image | MFCD00075154 | C8H6D2O2

MFCD00075154

  • Molecular FormulaC8H6D2O2
  • Average mass138.160 Da
  • Monoisotopic mass138.064987 Da
  • ChemSpider ID21170785
  • Non-standard isotope - Non-standard isotope


More details:






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

1076-07-9 [RN]
Acide phényl(2H2)acétique [French] [ACD/IUPAC Name]
Benzeneacetic-d2 acid [ACD/Index Name]
Benzeneacetic-d2 acid
MFCD00075154
Phenyl(2H2)acetic acid [ACD/IUPAC Name]
Phenyl(2H2)essigsäure [German] [ACD/IUPAC Name]
Phenylacetic acid-α,α-d2
Phenylacetic-2,2-d2 Acid
2-PHENYL(²H?)ACETIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

338982_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 265.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 156.2±13.9 °C
Index of Refraction: 1.552
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.60
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 116.9±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) =  1.43
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00386  (Modified Grain method)
    MP  (exp database):  76.7 deg C
    BP  (exp database):  265.5 deg C
    VP  (exp database):  3.80E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0123 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.348e+004
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.66e+004 mg/L (20 deg C)
        Exper. Ref:  CHIOU,CT ET AL. (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6422.9 mg/L
    Wat Sol (Exper. database match) =  16600.00
       Exper. Ref:  CHIOU,CT ET AL. (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.10E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.130E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -5.776  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9382
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4736
   Biowin6 (MITI Non-Linear Model):   0.5513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 7.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  3.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.000301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4546 E-12 cm3/molecule-sec
      Half-Life =     2.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.18
      Log Koc:  1.418 

 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: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  4.1E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.666E+004  hours   (694.3 days)
    Half-Life from Model Lake : 1.819E+005  hours   (7578 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.718           57.6         1000       
   Water     31.8            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 576 hr




                    

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