ChemSpider 2D Image | Phenylsuccinic acid | C10H10O4

Phenylsuccinic acid

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID86155

More details:






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

(±)-Phenylsuccinic acid
10424-29-0 [RN]
211-238-1 [EINECS]
2-Phenylbernsteinsäure [German] [ACD/IUPAC Name]
2-phenylbutanedioic acid
2-Phenylsuccinic acid [ACD/IUPAC Name]
635-51-8 [RN]
Acide 2-phénylsuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-phenyl- [ACD/Index Name]
DL-Phenylsuccinic acid
More...

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

78170_FLUKA [DBID]
AD-232/25000151 [DBID]
AI3-23845 [DBID]
AIDS017701 [DBID]
AIDS-017701 [DBID]
NSC 11342 [DBID]
NSC 16635 [DBID]
NSC11342 [DBID]
NSC16635 [DBID]
P35200_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 307.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 154.2±18.8 °C
Index of Refraction: 1.578
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 145.3±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-006  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  4.234e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4101.1 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 :   4.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -10.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9832
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4464  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2751  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5775
   Biowin6 (MITI Non-Linear Model):   0.6181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8953
 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):  0.00671 Pa (5.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000447 
       Octanol/air (Koa) model:  0.0445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0159 
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3172 E-12 cm3/molecule-sec
      Half-Life =     1.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.5
      Log Koc:  2.386 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.867E+009  hours   (7.779E+007 days)
    Half-Life from Model Lake : 2.037E+010  hours   (8.486E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.55e-005       30.9         1000       
   Water     33.2            208          1000       
   Soil      66.7            416          1000       
   Sediment  0.0591          1.87e+003    0          
     Persistence Time: 392 hr




                    

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