ChemSpider 2D Image | (S)-clofedanol | C17H20ClNO

(S)-clofedanol

  • Molecular FormulaC17H20ClNO
  • Average mass289.800 Da
  • Monoisotopic mass289.123352 Da
  • ChemSpider ID599887

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-(2-Chlorophenyl)-3-(dimethylamino)-1-phenyl-1-propanol [ACD/IUPAC Name]
(1S)-1-(2-Chlorophényl)-3-(diméthylamino)-1-phényl-1-propanol [French] [ACD/IUPAC Name]
(1S)-1-(2-Chlorphenyl)-3-(dimethylamino)-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
(S)-clofedanol
179764-49-9 [RN]
Benzenemethanol, 2-chloro-α-[2-(dimethylamino)ethyl]-α-phenyl-, (αS)- [ACD/Index Name]
(1R)-1-(2-chlorophenyl)-3-dimethylamino-1-phenylpropan-1-ol
(1R)-1-(2-chlorophenyl)-3-dimethylamino-1-phenyl-propan-1-ol
(S)-Chlophedianol
212-340-9 [EINECS]
More...

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

VU0MIL5N17 [DBID]
UNII:VU0MIL5N17 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 429.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 213.7±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.57
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 8.26
ACD/KOC (pH 7.4): 53.52
Polar Surface Area: 23 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 252.4±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-008  (Modified Grain method)
    MP  (exp database):  120 deg C
    Subcooled liquid VP: 6.5E-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):  145.6
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.34 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 :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.943E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1661
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9072  (months      )
   Biowin4 (Primary Survey Model) :   2.8277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0125
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7231
 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):  8.67E-005 Pa (6.5E-007 mm Hg)
  Log Koa (Koawin est  ): 12.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0346 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.556 
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6604 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6350
      Log Koc:  3.803 

 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 = 1.999 (BCF = 99.74)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.743E+007  hours   (3.643E+006 days)
    Half-Life from Model Lake : 9.538E+008  hours   (3.974E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000114        2.86         1000       
   Water     9.21            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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