ChemSpider 2D Image | (2R)-2-[(Allyloxy)methyl]oxirane | C6H10O2

(2R)-2-[(Allyloxy)methyl]oxirane

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID5361080
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-[(Allyloxy)methyl]oxiran [German] [ACD/IUPAC Name]
(2R)-2-[(Allyloxy)methyl]oxirane [ACD/IUPAC Name]
(2R)-2-[(Allyloxy)méthyl]oxirane [French] [ACD/IUPAC Name]
Oxirane, 2-[(2-propen-1-yloxy)methyl]-, (2R)- [ACD/Index Name]
(2S)-2-(allyloxymethyl)oxirane
(2S)-2-(prop-2-enoxymethyl)oxirane
106-92-3 [RN]
203-442-4 [EINECS]
Allyl glycidyl ether [Wiki]
InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01596386 [DBID]
ZINC02041108 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 153.2±15.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 57.2±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.93
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.93
Polar Surface Area: 22 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 116.3±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  154 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.326e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1995e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-006  atm-m3/mole
   Group Method:   2.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -3.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0015
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5251
   Biowin6 (MITI Non-Linear Model):   0.5169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0724
 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):  525 Pa (3.94 mm Hg)
  Log Koa (Koawin est  ): 4.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-009 
       Octanol/air (Koa) model:  6.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-007 
       Mackay model           :  4.57E-007 
       Octanol/air (Koa) model:  5.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5034 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.249 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.32E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.533
      Log Koc:  0.186 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      256.4  hours   (10.68 days)
    Half-Life from Model Lake :       2887  hours   (120.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.735           5.06         1000       
   Water     47              360          1000       
   Soil      52.1            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 338 hr




                    

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