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Search term: MF = 'C_{7}H_{12}O_{4}'

ChemSpider 2D Image | 4292352 | C7H12O4

4292352

  • Molecular FormulaC7H12O4
  • Average mass160.168 Da
  • Monoisotopic mass160.073563 Da
  • ChemSpider ID745591
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-Methyl (S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
(4S)-2,2-Diméthyl-1,3-dioxolane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
(S)-2,2-Dimethyl-[1,3]dioxolane-4-carboxylic acid methyl ester
1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-, methyl ester, (4S)- [ACD/Index Name]
4292352
60456-21-5 [RN]
Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate [ACD/IUPAC Name]
Methyl (S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
Methyl 2,3-O-isopropylidene-L-glycerate
Methyl α,β-isopropylidene-L-glycerate
More...

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

254606_ALDRICH [DBID]
59448_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC00389653 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 196.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 49.95
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 49.95
Polar Surface Area: 45 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 146.8±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.527  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2251
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -4.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0332
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6833
   Biowin6 (MITI Non-Linear Model):   0.6677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1601
 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):  64 Pa (0.48 mm Hg)
  Log Koa (Koawin est  ): 6.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-008 
       Octanol/air (Koa) model:  4.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-006 
       Mackay model           :  3.75E-006 
       Octanol/air (Koa) model:  3.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5425 E-12 cm3/molecule-sec
      Half-Life =     1.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.72E-006 (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 :  1.624E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.395  days   
  Kb Half-Life at pH 7:       1.352  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.636 (BCF = 4.329)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1121  hours   (46.69 days)
    Half-Life from Model Lake : 1.233E+004  hours   (513.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.15            30           1000       
   Water     33.4            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0927          3.24e+003    0          
     Persistence Time: 433 hr




                    

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