ChemSpider 2D Image | Dimethyl 3,6-dimethylphthalate | C12H14O4

Dimethyl 3,6-dimethylphthalate

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID2033185

More details:

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

1,2-Benzenedicarboxylic acid, 3,6-dimethyl-, dimethyl ester [ACD/Index Name]
3,6-Diméthylphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3,6-dimethylphthalate [ACD/IUPAC Name]
Dimethyl-3,6-dimethylphthalat [German] [ACD/IUPAC Name]
3,6-dimethyl-benzene-1,2-dicarboxylic acid dimethyl ester
37902-49-1 [RN]
AC1MBKB1
AGN-PC-0KKIHD
AKOS004907139
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03847165 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 276.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 129.4±24.4 °C
    Index of Refraction: 1.513
    Molar Refractivity: 59.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 93.05
    ACD/KOC (pH 5.5): 892.91
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 93.05
    ACD/KOC (pH 7.4): 892.91
    Polar Surface Area: 53 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 197.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00502  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  147.8
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-007  atm-m3/mole
   Group Method:   7.05E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.932E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -4.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0994
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8388  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8386
   Biowin6 (MITI Non-Linear Model):   0.8694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0862
 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):  0.669 Pa (0.00502 mm Hg)
  Log Koa (Koawin est  ): 7.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-006 
       Octanol/air (Koa) model:  1.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000162 
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1506 E-12 cm3/molecule-sec
      Half-Life =     9.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   111.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.4
      Log Koc:  2.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.988E-002  L/mol-sec
  Kb Half-Life at pH 8:     114.789  days   
  Kb Half-Life at pH 7:       3.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.424 (BCF = 26.53)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.238E+004  hours   (515.9 days)
    Half-Life from Model Lake : 1.352E+005  hours   (5633 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.974           223          1000       
   Water     19              360          1000       
   Soil      79.8            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 689 hr

    Click to predict properties on the Chemicalize site


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