ChemSpider 2D Image | Cyclopropanol | C3H6O

Cyclopropanol

  • Molecular FormulaC3H6O
  • Average mass58.079 Da
  • Monoisotopic mass58.041866 Da
  • ChemSpider ID109961

More details:

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

16545-68-9 [RN]
Cyclopropanol [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclopropanol [German] [ACD/Index Name] [ACD/IUPAC Name]
Cyclopropanol [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclopropyl alcohol
Hydroxycyclopropane
[3-(3-Ethoxy-3-oxo-propyl)phenyl]boronic acid
1683-92-7 [RN]
cyclopropanol(wx900123)
MFCD19707103

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

Density: 1.2±0.1 g/cm3
Boiling Point: 90.4±8.0 °C at 760 mmHg
Vapour Pressure: 34.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±6.0 kJ/mol
Flash Point: 22.2±10.9 °C
Index of Refraction: 1.526
Molar Refractivity: 15.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.09
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.09
Polar Surface Area: 20 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 50.2±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.215e+005
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6564e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-006  atm-m3/mole
   Group Method:   1.31E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.674E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -4.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8786
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2308  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8934  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7524
   Biowin6 (MITI Non-Linear Model):   0.9000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7683
 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):  5.17E+003 Pa (38.8 mm Hg)
  Log Koa (Koawin est  ): 4.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-010 
       Octanol/air (Koa) model:  4.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-008 
       Mackay model           :  4.64E-008 
       Octanol/air (Koa) model:  3.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4020 E-12 cm3/molecule-sec
      Half-Life =    26.609 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.37E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.292
      Log Koc:  0.111 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      341.4  hours   (14.22 days)
    Half-Life from Model Lake :       3788  hours   (157.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.77            639          1000       
   Water     43.4            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 400 hr

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