ChemSpider 2D Image | 2-Cyclopropyl-2-butanol | C7H14O

2-Cyclopropyl-2-butanol

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID202110

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

2-Cyclopropyl-2-butanol [ACD/IUPAC Name]
2-Cyclopropyl-2-butanol [German] [ACD/IUPAC Name]
2-Cyclopropyl-2-butanol [French] [ACD/IUPAC Name]
2-cyclopropyl-2-butanol|2-CYCLOPROPYL-BUTAN-2-OL
2-cyclopropylbutan-2-ol
4435-58-9 [RN]
Cyclopropanemethanol, α-ethyl-α-methyl- [ACD/Index Name]
MFCD00182411 [MDL number]
[4435-58-9] [RN]
2-Cyclopropyl-butan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC28832 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 147.6±8.0 °C at 760 mmHg
    Vapour Pressure: 1.7±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 44.8±6.0 kJ/mol
    Flash Point: 51.7±8.6 °C
    Index of Refraction: 1.486
    Molar Refractivity: 33.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.58
    ACD/KOC (pH 5.5): 175.44
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.58
    ACD/KOC (pH 7.4): 175.44
    Polar Surface Area: 20 Å2
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 117.0±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6450
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9140.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-006  atm-m3/mole
   Group Method:   4.06E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.053E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -3.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5093
   Biowin2 (Non-Linear Model)     :   0.4168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.6083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  208 Pa (1.56 mm Hg)
  Log Koa (Koawin est  ): 5.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-008 
       Octanol/air (Koa) model:  9.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-007 
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  7.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6529 E-12 cm3/molecule-sec
      Half-Life =     2.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.31
      Log Koc:  1.053 

 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 = 0.853 (BCF = 7.134)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      155.2  hours   (6.466 days)
    Half-Life from Model Lake :       1783  hours   (74.27 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.92            55.2         1000       
   Water     30.2            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 814 hr

    Click to predict properties on the Chemicalize site


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