ChemSpider 2D Image | 3-(4-Methylphenyl)-2-oxiranecarboxylic acid | C10H10O3

3-(4-Methylphenyl)-2-oxiranecarboxylic acid

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID13630303

More details:

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

2-Oxiranecarboxylic acid, 3-(4-methylphenyl)- [ACD/Index Name]
3-(4-Methylphenyl)-2-oxirancarbonsäure [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-2-oxiranecarboxylic acid [ACD/IUPAC Name]
Acide 3-(4-méthylphényl)-2-oxiranecarboxylique [French] [ACD/IUPAC Name]
(2S,3R)-3-(4-methylphenyl)oxirane-2-carboxylic acid
136778-52-4 [RN]
3-(4-Methylphenyl)oxirane-2-carboxylic acid
3-(4-Methylphenyl)oxiranecarboxylic acid
3-(p-tolyl)oxirane-2-carboxylic acid
3-p-Tolyl-oxirane-2-carboxylic acid
More...

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

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 359.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 148.5±21.4 °C
    Index of Refraction: 1.590
    Molar Refractivity: 46.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.15
    ACD/LogD (pH 7.4): -2.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 137.0±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000191  (Modified Grain method)
    Subcooled liquid VP: 0.000904 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):  1465
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4427
   Biowin2 (Non-Linear Model)     :   0.1505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0865  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4417
   Biowin6 (MITI Non-Linear Model):   0.3384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0847
 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):  0.121 Pa (0.000904 mm Hg)
  Log Koa (Koawin est  ): 9.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  0.00222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000898 
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2909 E-12 cm3/molecule-sec
      Half-Life =     1.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.605E-005  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.314E-005  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:    3918.246  years    [cis-isomer]
  Ka Half-Life at pH 7: 1.671E+004  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+006  hours   (5.774E+004 days)
    Half-Life from Model Lake : 1.512E+007  hours   (6.299E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.0104          35.2         1000       
   Water     19.9            360          1000       
   Soil      80              720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 738 hr

    Click to predict properties on the Chemicalize site


    Advertisement