ChemSpider 2D Image | 2-Isopropylfuran | C7H10O

2-Isopropylfuran

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID14675765

More details:

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

10599-59-4 [RN]
2-(1-Methylethyl)furan
2-Isopropylfuran [ACD/IUPAC Name]
2-Isopropylfuran [German] [ACD/IUPAC Name]
2-Isopropylfurane [French] [ACD/IUPAC Name]
Furan, 2-(1-methylethyl)- [ACD/Index Name]
[10599-59-4] [RN]
2-(1-Methylethyl)furan, 9CI
2-(propan-2-yl)furan
2-isopropyl-furan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 0.9±0.1 g/cm3
Boiling Point: 84.8±9.0 °C at 760 mmHg
Vapour Pressure: 79.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±3.0 kJ/mol
Flash Point: -8.9±3.2 °C
Index of Refraction: 1.448
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.80
ACD/KOC (pH 5.5): 696.77
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.80
ACD/KOC (pH 7.4): 696.77
Polar Surface Area: 13 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 122.3±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  425.5
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  869.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.859E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -0.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7498
   Biowin2 (Non-Linear Model)     :   0.8830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8809  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.5018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3093
 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):  2.15E+003 Pa (16.1 mm Hg)
  Log Koa (Koawin est  ): 3.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-009 
       Octanol/air (Koa) model:  3.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-008 
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  3.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.3594 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.11E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 1.470 (BCF = 29.54)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.0105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.13  hours
    Half-Life from Model Lake :      100.3  hours   (4.18 days)

 Removal In Wastewater Treatment:
    Total removal:              80.72  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:               78.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.5             2.61         1000       
   Water     55.7            360          1000       
   Soil      41.2            720          1000       
   Sediment  0.669           3.24e+003    0          
     Persistence Time: 112 hr

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