ChemSpider 2D Image | clemeprol | C17H20ClNO

clemeprol

  • Molecular FormulaC17H20ClNO
  • Average mass289.800 Da
  • Monoisotopic mass289.123352 Da
  • ChemSpider ID64987

More details:

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

1-(4-Chlorophenyl)-3-(dimethylamino)-1-phenyl-2-propanol [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-(diméthylamino)-1-phényl-2-propanol [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol
1-(4-Chlorphenyl)-3-(dimethylamino)-1-phenyl-2-propanol [German] [ACD/IUPAC Name]
71827-56-0 [RN]
Benzeneethanol, 4-chloro-α-[(dimethylamino)methyl]-β-phenyl- [ACD/Index Name]
clemeprol
m-Chloro-a-((dimethylamino)methyl)-b-phenylphenetyl Alcohol
m-Chloro-α-((dimethylamino)methyl)-β-phenylphenetyl alcohol
R3TC4SEW5A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5175 [DBID]
BRL 14342 [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: 424.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 210.5±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.02
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 33.90
ACD/KOC (pH 7.4): 204.72
Polar Surface Area: 23 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 252.7±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):  384.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-008  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  430.7
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.52 mg/L

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

 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]:  4.241E-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:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5634
   Biowin2 (Non-Linear Model)     :   0.1358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2045  (months      )
   Biowin4 (Primary Survey Model) :   3.0421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0038
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5293
 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):  7.08E-005 Pa (5.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.605 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2890 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6652
      Log Koc:  3.823 

 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 = 0.924 (BCF = 8.395)
       log Kow used: 2.95 (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:               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       0.00016         2.61         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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