ChemSpider 2D Image | 3,3'-(1,3-Phenylene)dipropanoic acid | C12H14O4

3,3'-(1,3-Phenylene)dipropanoic acid

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID2030762

More details:

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

1,3-Benzenedipropanoic acid [ACD/Index Name]
3,3'-(1,3-Phenylen)dipropansäure [German] [ACD/IUPAC Name]
3,3'-(1,3-Phenylene)dipropanoic acid [ACD/IUPAC Name]
Acide 3,3'-(1,3-phénylène)dipropanoïque [French] [ACD/IUPAC Name]
1,3-Benzenedipropanoic acid (en)
1,3-BENZENEDIPROPANOICACID
1,3-benzenedipropionic acid
3-(3-(2-Carboxyethyl)phenyl)propanoic acid
3-[3-(2-carboxyethyl)phenyl]propanoic Acid
3-[3-(2-Carboxy-ethyl)-phenyl]-propionic acid
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: 422.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 223.2±19.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.05
    ACD/LogD (pH 7.4): -2.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 177.3±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-007  (Modified Grain method)
    Subcooled liquid VP: 9.41E-006 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):  1655
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.59 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 :   6.40E-013  atm-m3/mole
   Group Method:   1.41E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.368E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -10.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8965
   Biowin2 (Non-Linear Model)     :   0.9083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2876  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4336
   Biowin6 (MITI Non-Linear Model):   0.3704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6363
 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):  0.00125 Pa (9.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.916 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0795 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1001 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.8
      Log Koc:  2.900 

 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: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.19E+010  hours   (2.579E+009 days)
    Half-Life from Model Lake : 6.753E+011  hours   (2.814E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       4.83e-007       15           1000       
   Water     22.8            208          1000       
   Soil      77.2            416          1000       
   Sediment  0.072           1.87e+003    0          
     Persistence Time: 440 hr

    Click to predict properties on the Chemicalize site


    Advertisement