ChemSpider 2D Image | 3-Cyclopropyl-2-propyn-1-ol | C6H8O

3-Cyclopropyl-2-propyn-1-ol

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID2072676

More details:

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

101974-69-0 [RN]
2-Propyn-1-ol, 3-cyclopropyl- [ACD/Index Name]
3-Cyclopropyl-2-propin-1-ol [German] [ACD/IUPAC Name]
3-Cyclopropyl-2-propyn-1-ol [ACD/IUPAC Name]
3-Cyclopropyl-2-propyn-1-ol [French] [ACD/IUPAC Name]
3-cyclopropylprop-2-yn-1-ol
3?cyclopropylprop?2?yn?1?ol
3-cyclopropyl-prop-2-yn-1-ol
MFCD06654125

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 183.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±6.0 kJ/mol
    Flash Point: 79.2±11.7 °C
    Index of Refraction: 1.517
    Molar Refractivity: 27.3±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 2.01
    ACD/KOC (pH 5.5): 57.32
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 2.01
    ACD/KOC (pH 7.4): 57.32
    Polar Surface Area: 20 Å2
    Polarizability: 10.8±0.5 10-24cm3
    Surface Tension: 44.3±5.0 dyne/cm
    Molar Volume: 90.3±5.0 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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.218  (Modified Grain method)
    Subcooled liquid VP: 0.24 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.335e+004
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34693 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -4.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8605
   Biowin2 (Non-Linear Model)     :   0.9406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8385  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6886
   Biowin6 (MITI Non-Linear Model):   0.8217
 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):  32 Pa (0.24 mm Hg)
  Log Koa (Koawin est  ): 5.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-008 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-006 
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  1.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5242 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.492
      Log Koc:  0.929 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1877  hours   (78.21 days)
    Half-Life from Model Lake : 2.056E+004  hours   (856.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.942           8.4          1000       
   Water     43.3            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 374 hr

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