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ChemSpider 2D Image | (S)-2-pentanol | C5H12O

(S)-2-pentanol

  • Molecular FormulaC5H12O
  • Average mass88.148 Da
  • Monoisotopic mass88.088814 Da
  • ChemSpider ID2007011
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Pentanol [ACD/IUPAC Name]
(2S)-2-Pentanol [German] [ACD/IUPAC Name]
(2S)-2-Pentanol [French] [ACD/IUPAC Name]
(S)-(+)-2-Pentanol
(S)-2-pentanol
26184-62-3 [RN]
2-Pentanol, (2S)- [ACD/Index Name]
MFCD00065952 [MDL number]
QY3&1 &&S Form [WLN]
(2R)-2-Methylbutan-1-ol
More...

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

SA4900000 [DBID]
330515_ALDRICH [DBID]
UNII-2NK7O363Q6 [DBID]
ZINC01586738 [DBID]
ZINC02539567 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 118.8±3.0 °C at 760 mmHg
Vapour Pressure: 8.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±6.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.33
ACD/KOC (pH 5.5): 130.34
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.33
ACD/KOC (pH 7.4): 130.34
Polar Surface Area: 20 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 109.0±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) =  1.26
    Log Kow (Exper. database match) =  1.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -73 deg C
    BP  (exp database):  119.3 deg C
    VP  (exp database):  6.11E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.919e+004
       log Kow used: 1.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.46e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35529 mg/L
    Wat Sol (Exper. database match) =  44600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-005  atm-m3/mole
   Group Method:   2.28E-005  atm-m3/mole
   Exper Database: 1.48E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.149E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (exp database)
  Log Kaw used:  -3.218  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8643
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8500  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6600
   Biowin6 (MITI Non-Linear Model):   0.8561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6958
 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):  815 Pa (6.11 mm Hg)
  Log Koa (Koawin est  ): 4.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-009 
       Octanol/air (Koa) model:  6.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-007 
       Mackay model           :  2.95E-007 
       Octanol/air (Koa) model:  5.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3881 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.777
      Log Koc:  0.577 

 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 = 0.216 (BCF = 1.646)
       log Kow used: 1.19 (expkow database)

 Volatilization from Water:
    Henry LC:  1.48E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       38.1  hours   (1.587 days)
    Half-Life from Model Lake :      494.4  hours   (20.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.73            21.8         1000       
   Water     41.9            360          1000       
   Soil      55.3            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 345 hr




                    

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