ChemSpider 2D Image | S-(-)-Diphenylprolinol | C17H19NO

S-(-)-Diphenylprolinol

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID2007014

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

S-(-)-Diphenylprolinol
(s)-(-)-2-(diphenylhydroxymethyl)pyrrolidine
(S)-(−)-2-(Diphenylhydroxymethyl)pyrrolidine
(S)-(-)-a.a-Diphenyl-2-Pyrrolidinemethanol
(S)-(-)-α,α-Diphenyl-2-pyrrolidinemethanol
(S)-(−)-α,α-Diphenyl-2-pyrrolidinemethanol
(S)-diphenyl(pyrrolidin-2-yl)methanol
(S)-Diphenylprolinol
112068-01-6 [RN]
2-pyrrolidinemethanol, a,a-diphenyl-, (2S)-
More...

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

MFCD00075506 [DBID]
368199_ALDRICH [DBID]
552526_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 411.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 133.3±10.1 °C
Index of Refraction: 1.597
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.76
Polar Surface Area: 32 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 224.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-008  (Modified Grain method)
    Subcooled liquid VP: 4.83E-007 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):  692.2
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1715.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -9.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8530
   Biowin2 (Non-Linear Model)     :   0.9165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2131
   Biowin6 (MITI Non-Linear Model):   0.0525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1594
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.44E-005 Pa (4.83E-007 mm Hg)
  Log Koa (Koawin est  ): 12.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.627 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3481 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6441
      Log Koc:  3.809 

 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 = 1.575 (BCF = 37.58)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.279E+008  hours   (9.494E+006 days)
    Half-Life from Model Lake : 2.486E+009  hours   (1.036E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.41e-005       1.91         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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