ChemSpider 2D Image | Dimethyl (4R,5R)-2-methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate | C14H16O6

Dimethyl (4R,5R)-2-methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

  • Molecular FormulaC14H16O6
  • Average mass280.273 Da
  • Monoisotopic mass280.094696 Da
  • ChemSpider ID350241

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,5R)-2-Méthyl-2-phényl-1,3-dioxolane-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1,3-Dioxolane-4,5-dicarboxylic acid, 2-methyl-2-phenyl-, dimethyl ester, (4R,5R)- [ACD/Index Name]
104333-83-7 [RN]
4,5-dimethyl (4R,5R)-2-methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
Dimethyl (4R,5R)-2-methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(4R,5R)-2-methyl-2-phenyl-1,3-dioxolan-4,5-dicarboxylat [German] [ACD/IUPAC Name]
(2R,3R)-2,3-O-(1-Phenylethylidene)-L-tartaric Acid Dimethyl Ester
(2R,3R)-2,3-O-(1-PHENYLETHYLIDENE)-L-TARTARICACIDDIMETHYLESTER
(4R,5R)-2-phenyl-2-methyl-4,5-bis(methoxycarbonyl)-1,3-dioxolane
(4R,5R)-Dimethyl 2-methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_035590 [DBID]
NSC699411 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 359.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 156.8±26.5 °C
    Index of Refraction: 1.507
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.60
    ACD/KOC (pH 5.5): 475.67
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.60
    ACD/KOC (pH 7.4): 475.67
    Polar Surface Area: 71 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 228.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000186  (Modified Grain method)
    Subcooled liquid VP: 0.000294 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):  137.1
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2291.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.003E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2119
   Biowin2 (Non-Linear Model)     :   0.5998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7035
   Biowin6 (MITI Non-Linear Model):   0.4779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0877
 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):  0.0392 Pa (0.000294 mm Hg)
  Log Koa (Koawin est  ): 9.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-005 
       Octanol/air (Koa) model:  0.00233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00276 
       Mackay model           :  0.00609 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9827 E-12 cm3/molecule-sec
      Half-Life =     0.974 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00442 (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 :  3.248E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.697  days   
  Kb Half-Life at pH 7:     246.975  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.163 (BCF = 14.55)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.444E+006  hours   (6.015E+004 days)
    Half-Life from Model Lake : 1.575E+007  hours   (6.562E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00571         23.4         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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