ChemSpider 2D Image | Epimethylin | C4H8O2

Epimethylin

  • Molecular FormulaC4H8O2
  • Average mass88.105 Da
  • Monoisotopic mass88.052429 Da
  • ChemSpider ID13000

More details:






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

(Methoxymethyl)oxirane
1,2-Epoxy-3-methoxypropane
2-(Methoxymethyl)oxiran [German] [ACD/IUPAC Name]
2-(Methoxymethyl)oxirane [ACD/IUPAC Name]
2-(Méthoxyméthyl)oxirane [French] [ACD/IUPAC Name]
213-216-7 [EINECS]
3-Methoxy-1,2-epoxypropane
3-Methoxypropylene oxide
5-17-03-00010 [Beilstein]
930-37-0 [RN]
More...

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

87MK2KA66T [DBID]
UNII:87MK2KA66T [DBID]
AI3-52869 [DBID]
BRN 0102505 [DBID]
CCRIS 2630 [DBID]
HSDB 5444 [DBID]
NSC 86950 [DBID]
NSC86950 [DBID]
TL8004574 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 116.5±0.0 °C at 760 mmHg
Vapour Pressure: 21.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.0±3.0 kJ/mol
Flash Point: 8.1±3.4 °C
Index of Refraction: 1.411
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.65
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.65
Polar Surface Area: 22 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 88.2±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  113 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.726e+005
       log Kow used: -0.39 (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:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-006  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -4.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0109
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5350
   Biowin6 (MITI Non-Linear Model):   0.5803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1874
 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):  3.16E+003 Pa (23.7 mm Hg)
  Log Koa (Koawin est  ): 3.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-010 
       Octanol/air (Koa) model:  1.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-008 
       Mackay model           :  7.59E-008 
       Octanol/air (Koa) model:  1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3356 E-12 cm3/molecule-sec
      Half-Life =     1.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.507E-003  L/mol-sec
  Ka Half-Life at pH 7:      87.596  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      294.8  hours   (12.29 days)
    Half-Life from Model Lake :       3295  hours   (137.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.04            30.8         1000       
   Water     46.8            360          1000       
   Soil      50.1            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 352 hr




                    

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