ChemSpider 2D Image | 2-Cyclopropylfuran | C7H8O

2-Cyclopropylfuran

  • Molecular FormulaC7H8O
  • Average mass108.138 Da
  • Monoisotopic mass108.057518 Da
  • ChemSpider ID10428295

More details:

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

2-Cyclopropylfuran [ACD/IUPAC Name]
2-Cyclopropylfuran [German] [ACD/IUPAC Name]
2-Cyclopropylfurane [French] [ACD/IUPAC Name]
Furan, 2-cyclopropyl- [ACD/Index Name]
2-furylcyclopropane
39763-87-6 [RN]
MFCD26405651

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 141.0±9.0 °C at 760 mmHg
Vapour Pressure: 7.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 27.6±3.2 °C
Index of Refraction: 1.522
Molar Refractivity: 30.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.07
ACD/KOC (pH 5.5): 425.85
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.07
ACD/KOC (pH 7.4): 425.85
Polar Surface Area: 13 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 100.2±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  538.9
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  817.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -0.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7507
   Biowin2 (Non-Linear Model)     :   0.8860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4448
   Biowin6 (MITI Non-Linear Model):   0.6224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2284
 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):  955 Pa (7.16 mm Hg)
  Log Koa (Koawin est  ): 3.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-009 
       Octanol/air (Koa) model:  6.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-007 
       Mackay model           :  2.51E-007 
       Octanol/air (Koa) model:  5.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2001 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.82E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.1
      Log Koc:  2.732 

 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 = 1.384 (BCF = 24.2)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00461 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.193  hours
    Half-Life from Model Lake :      100.2  hours   (4.176 days)

 Removal In Wastewater Treatment:
    Total removal:              65.28  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:               62.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.96            2.67         1000       
   Water     45.1            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.447           3.24e+003    0          
     Persistence Time: 141 hr

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