ChemSpider 2D Image | Cyclopropylcarbinol | C4H8O


  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID68165

More details:

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

Cyclopropanemethanol [ACD/Index Name]
Cyclopropyl carbinol
Cyclopropylmethanol [ACD/IUPAC Name]
Cyclopropylmethanol [German] [ACD/IUPAC Name]
Cyclopropylméthanol [French] [ACD/IUPAC Name]
127095-92-5 [RN]

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

AI3-39215 [DBID]
MFCD00001309 [DBID]
NSC 85925 [DBID]
NSC85925 [DBID]
ZINC01760657 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 124.3±0.0 °C at 760 mmHg
Vapour Pressure: 6.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±6.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 20.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 35.73
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 35.73
Polar Surface Area: 20 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 71.8±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.201e+005
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95770 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-006  atm-m3/mole
   Group Method:   1.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.186E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -3.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8719
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7601
   Biowin6 (MITI Non-Linear Model):   0.9021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7943
 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):  961 Pa (7.21 mm Hg)
  Log Koa (Koawin est  ): 4.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-009 
       Octanol/air (Koa) model:  9.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-007 
       Mackay model           :  2.5E-007 
       Octanol/air (Koa) model:  7.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2896 E-12 cm3/molecule-sec
      Half-Life =     2.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.496
      Log Koc:  0.397 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      371.9  hours   (15.5 days)
    Half-Life from Model Lake :       4128  hours   (172 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.03            59.8         1000       
   Water     43.9            360          1000       
   Soil      52              720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 377 hr


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