ChemSpider 2D Image | (S)-fenipentol | C11H16O

(S)-fenipentol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID5360876

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-Phenyl-1-pentanol [German] [ACD/IUPAC Name]
(1S)-1-Phenyl-1-pentanol [ACD/IUPAC Name]
(1S)-1-Phényl-1-pentanol [French] [ACD/IUPAC Name]
(1S)-1-phenylpentan-1-ol
(S)-fenipentol
33652-83-4 [RN]
Benzenemethanol, α-butyl-, (αS)- [ACD/Index Name]
(-)-(S)-1-phenylpentan-1-ol
(1R)-1-phenylpentan-1-ol
(S)-(-)-1-Phenyl-pentan-1-ol
More...

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

O1GKM42V1D [DBID]
UNII:O1GKM42V1D [DBID]
UNII-O1GKM42V1D [DBID]
ZINC01586772 [DBID]
ZINC02034671 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 245.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 110.7±8.9 °C
Index of Refraction: 1.515
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 71.91
ACD/KOC (pH 5.5): 742.53
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.91
ACD/KOC (pH 7.4): 742.53
Polar Surface Area: 20 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 170.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00151  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  123.5 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  620.1
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  585.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.263E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -4.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0646
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3165  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0142  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5646
   Biowin6 (MITI Non-Linear Model):   0.7230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4236
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 7.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  8.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.000663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2598 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  162.5
      Log Koc:  2.211 

 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 = 0.934 (BCF = 8.593)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1113  hours   (46.37 days)
    Half-Life from Model Lake : 1.225E+004  hours   (510.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.48  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            14.9         1000       
   Water     26.9            208          1000       
   Soil      70.9            416          1000       
   Sediment  0.324           1.87e+003    0          
     Persistence Time: 294 hr

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