ChemSpider 2D Image | 2-{[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]carbonyl}benzoic acid | C14H16O6

2-{[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]carbonyl}benzoic acid

  • Molecular FormulaC14H16O6
  • Average mass280.273 Da
  • Monoisotopic mass280.094696 Da
  • ChemSpider ID10007450

More details:

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

1,2-Benzenedicarboxylic acid, mono[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] ester [ACD/Index Name]
2-{[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]carbonyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]carbonyl}benzoic acid [ACD/IUPAC Name]
Acide 2-{[(2,2-diméthyl-1,3-dioxolan-4-yl)méthoxy]carbonyl}benzoïque [French] [ACD/IUPAC Name]
2-(((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)carbonyl)benzoic acid
40630-71-5 [RN]
CS-14016
isopropylidene glycerol 2-carboxybenzoate
MFCD13180615

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 427.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 159.0±18.1 °C
    Index of Refraction: 1.528
    Molar Refractivity: 69.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.31
    ACD/LogD (pH 7.4): -1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 225.1±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-007  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  202.6
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2512.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -10.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0865
   Biowin2 (Non-Linear Model)     :   0.0452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5784  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7849
   Biowin6 (MITI Non-Linear Model):   0.6379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1707
 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):  0.00108 Pa (8.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00277 
       Octanol/air (Koa) model:  2.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.091 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4254 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.136 (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 Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.98E+009  hours   (8.251E+007 days)
    Half-Life from Model Lake :  2.16E+010  hours   (9.001E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       4.96e-006       13.2         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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