ChemSpider 2D Image | Desmethylsertraline | C16H15Cl2N

Desmethylsertraline

  • Molecular FormulaC16H15Cl2N
  • Average mass292.203 Da
  • Monoisotopic mass291.058167 Da
  • ChemSpider ID102729

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,4S)-4-(3,4-Dichlorophényl)-1,2,3,4-tétrahydro-1-naphtalénamine [French] [ACD/IUPAC Name]
(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine [ACD/IUPAC Name]
(1s,4s)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
(1S,4S)-4-(3,4-Dichlorphenyl)-1,2,3,4-tetrahydro-1-naphthalinamin [German] [ACD/IUPAC Name]
1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-, (1S,4S)- [ACD/Index Name]
1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-, (1S-cis)-
87857-41-8 [RN]
91797-58-9 [RN]
Cis-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CJJ71O9BE8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CP 53261 [DBID]
CP 62508 [DBID]
CP-53261 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 409.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.5±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 1.74
    ACD/KOC (pH 5.5): 7.32
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 32.37
    ACD/KOC (pH 7.4): 136.36
    Polar Surface Area: 26 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 231.9±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 1.93E-005 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):  10.61
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.421E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -6.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4521
   Biowin2 (Non-Linear Model)     :   0.0298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0898  (months      )
   Biowin4 (Primary Survey Model) :   3.0702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0341
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7475
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9208 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.357E+005
      Log Koc:  5.372 

 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 = 3.012 (BCF = 1027)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.314E+004  hours   (1798 days)
    Half-Life from Model Lake : 4.708E+005  hours   (1.962E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0501          4.68         1000       
   Water     8.42            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  17.3            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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