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ChemSpider 2D Image | propan-1-ol | C3H6O

propan-1-ol

  • Molecular FormulaC3H6O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID14626531

More details:

Date of deprecation: 14:23, Jun 14, 2013
Reason for deprecation: Deprecate record: strange valence on carbon and only one supporting datasource (PubMed)

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density:
Boiling Point: 95.8±0.0 °C at 760 mmHg
Vapour Pressure: 26.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 39.1±0.0 kJ/mol
Flash Point: 20.3±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.65
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.65
Polar Surface Area: 20 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.35
    Log Kow (Exper. database match) =  0.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -126.1 deg C
    BP  (exp database):  97.2 deg C
    VP  (exp database):  2.10E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.715e+005
       log Kow used: 0.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.714e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-006  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
   Exper Database: 7.41E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.757E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (exp database)
  Log Kaw used:  -3.519  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.769
      Log Koa (experimental database):  3.710

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8777
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8905  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7937
   Biowin6 (MITI Non-Linear Model):   0.9354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9413
 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):  2.8E+003 Pa (21 mm Hg)
  Log Koa (Exp database): 3.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-009 
       Octanol/air (Koa) model:  1.26E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-008 
       Mackay model           :  8.57E-008 
       Octanol/air (Koa) model:  1.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4770 E-12 cm3/molecule-sec
      Half-Life =     1.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325
      Log Koc:  0.122 

 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: 0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  7.41E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      62.04  hours   (2.585 days)
    Half-Life from Model Lake :      741.9  hours   (30.91 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.38            46.4         1000       
   Water     46.2            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 343 hr

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