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ChemSpider 2D Image | Methoxycyclopropane | C4H8O

Methoxycyclopropane

  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID61618

More details:



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

540-47-6 [RN]
Cyclopropane, methoxy- [ACD/Index Name]
Cyclopropyl methyl ether
Methoxycyclopropan [German] [ACD/IUPAC Name]
Methoxycyclopropane [ACD/IUPAC Name]
Méthoxycyclopropane [French] [ACD/IUPAC Name]
1-Methoxycyclopropane
Cyclopropane, methoxy- (9CI)
CYPROME ETHER
Ether, cyclopropyl methyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5621193HIQ [DBID]
BRN 1918444 [DBID]
UNII:5621193HIQ [DBID]
UNII-5621193HIQ [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 44.7±0.0 °C at 760 mmHg
Vapour Pressure: 371.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.7±3.0 kJ/mol
Flash Point: -24.7±14.2 °C
Index of Refraction: 1.408
Molar Refractivity: 20.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 57.45
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 57.45
Polar Surface Area: 9 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 22.6±5.0 dyne/cm
Molar Volume: 82.1±5.0 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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  51.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  373  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -119 deg C
    BP  (exp database):  44.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.465e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.5e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74188 mg/L
    Wat Sol (Exper. database match) =  55000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-004  atm-m3/mole
   Group Method:   1.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -1.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3659
   Biowin2 (Non-Linear Model)     :   0.1908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5514
   Biowin6 (MITI Non-Linear Model):   0.6682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2987
 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):  4.95E+004 Pa (371 mm Hg)
  Log Koa (Koawin est  ): 2.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-011 
       Octanol/air (Koa) model:  6.49E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-009 
       Mackay model           :  4.85E-009 
       Octanol/air (Koa) model:  5.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2442 E-12 cm3/molecule-sec
      Half-Life =     8.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.52E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.491
      Log Koc:  0.652 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.613  hours
    Half-Life from Model Lake :      110.6  hours   (4.609 days)

 Removal In Wastewater Treatment:
    Total removal:               9.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                8.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.4            206          1000       
   Water     42.9            360          1000       
   Soil      37.6            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 238 hr




                    

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