ChemSpider 2D Image | (4S)-4-(Methoxymethyl)-1,3-dioxolan-2-one | C5H8O4

(4S)-4-(Methoxymethyl)-1,3-dioxolan-2-one

  • Molecular FormulaC5H8O4
  • Average mass132.115 Da
  • Monoisotopic mass132.042252 Da
  • ChemSpider ID9183127

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-(Methoxymethyl)-1,3-dioxolan-2-on [German] [ACD/IUPAC Name]
(4S)-4-(Methoxymethyl)-1,3-dioxolan-2-one [ACD/IUPAC Name]
(4S)-4-(Méthoxyméthyl)-1,3-dioxolan-2-one [French] [ACD/IUPAC Name]
1,3-Dioxolan-2-one, 4-(methoxymethyl)-, (4S)- [ACD/Index Name]
135682-18-7 [RN]
T5OVOTJ D1O1 &&S Form [WLN]
(S)-(-)-4-(Methoxymethyl)-1,3-dioxolan-2-one
(S)-(−)-4-(Methoxymethyl)-1,3-dioxolan-2-one
(S)-3-Methoxy-1,2-propanediol cyclic carbonate
(S)-4-(Methoxymethyl)-1,3-dioxolan-2-one [ACD/IUPAC Name]
More...

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

474002_ALDRICH [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: 257.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 112.7±19.9 °C
Index of Refraction: 1.422
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.75
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.75
Polar Surface Area: 45 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 111.2±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000489  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.48e+005
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -3.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3373
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8985  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4026
   Biowin6 (MITI Non-Linear Model):   0.3016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4447
 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):  0.0652 Pa (0.000489 mm Hg)
  Log Koa (Koawin est  ): 3.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-005 
       Octanol/air (Koa) model:  2.88E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  2.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0193 E-12 cm3/molecule-sec
      Half-Life =     0.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.879
      Log Koc:  0.459 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      159.5  hours   (6.647 days)
    Half-Life from Model Lake :       1837  hours   (76.52 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            21.4         1000       
   Water     47.5            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 338 hr

Click to predict properties on the Chemicalize site


Advertisement