ChemSpider 2D Image | (1S,3S)-3-(3,4-Dichlorophenyl)-N-methyl-1-indanamine | C16H15Cl2N

(1S,3S)-3-(3,4-Dichlorophenyl)-N-methyl-1-indanamine

  • Molecular FormulaC16H15Cl2N
  • Average mass292.203 Da
  • Monoisotopic mass291.058167 Da
  • ChemSpider ID16736639
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,3S)-3-(3,4-Dichlorophenyl)-N-methyl-1-indanamine [ACD/IUPAC Name]
(1S,3S)-3-(3,4-Dichlorophényl)-N-méthyl-1-indanamine [French] [ACD/IUPAC Name]
(1S,3S)-3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine
(1S,3S)-3-(3,4-Dichlorphenyl)-N-methyl-1-indanamin [German] [ACD/IUPAC Name]
1H-Inden-1-amine, 3-(3,4-dichlorophenyl)-2,3-dihydro-N-methyl-, (1S,3S)- [ACD/Index Name]
86939-10-8 [RN]
CHEMBL146332
indatraline

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 398.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.7±27.9 °C
Index of Refraction: 1.632
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 9.31
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 35.79
ACD/KOC (pH 7.4): 133.19
Polar Surface Area: 12 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 227.7±5.0 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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-006  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  11.15
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -5.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.604
      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)    :  -0.0534
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7070
 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):  0.00452 Pa (3.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.00986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0234 
       Mackay model           :  0.0504 
       Octanol/air (Koa) model:  0.441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4158 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.855E+005
      Log Koc:  5.268 

 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 = 2.992 (BCF = 982.4)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.607E+004  hours   (1086 days)
    Half-Life from Model Lake : 2.845E+005  hours   (1.185E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0472          2.94         1000       
   Water     9.27            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 2.27e+003 hr




                    

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