ChemSpider 2D Image | (1R,3S)-3-(3,4-Dichlorophenyl)-N,N-dimethyl-1-indanamine | C17H17Cl2N

(1R,3S)-3-(3,4-Dichlorophenyl)-N,N-dimethyl-1-indanamine

  • Molecular FormulaC17H17Cl2N
  • Average mass306.230 Da
  • Monoisotopic mass305.073792 Da
  • ChemSpider ID8060148

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3S)-3-(3,4-Dichlorophenyl)-N,N-dimethyl-1-indanamine [ACD/IUPAC Name]
(1R,3S)-3-(3,4-Dichlorophényl)-N,N-diméthyl-1-indanamine [French] [ACD/IUPAC Name]
(1R,3S)-3-(3,4-Dichlorphenyl)-N,N-dimethyl-1-indanamin [German] [ACD/IUPAC Name]
1H-Inden-1-amine, 3-(3,4-dichlorophenyl)-2,3-dihydro-N,N-dimethyl-, (1R,3S)- [ACD/Index Name]
(1R,3S)-3-(3,4-dichlorophenyl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
[3-(3,4-Dichloro-phenyl)-indan-1-yl]-dimethyl-amine
[3-(3,4-Dichloro-phenyl)-indan-1-yl]-ethyl-amine
CHEMBL356750
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL356750/
tert-Butyl-[3-(3,4-dichloro-phenyl)-indan-1-yl]-amine

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: 400.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.7±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 11.51
ACD/KOC (pH 5.5): 35.85
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 544.02
ACD/KOC (pH 7.4): 1693.99
Polar Surface Area: 3 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 242.8±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  6.098
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -5.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0863
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7796  (months      )
   Biowin4 (Primary Survey Model) :   2.7187  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2128
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0388
 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):  0.00423 Pa (3.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00071 
       Octanol/air (Koa) model:  0.00728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.025 
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6806 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.199E+005
      Log Koc:  5.342 

 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 = 3.155 (BCF = 1429)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+004  hours   (505.9 days)
    Half-Life from Model Lake : 1.326E+005  hours   (5525 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0496          2.8          1000       
   Water     8.47            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  26.4            1.3e+004     0          
     Persistence Time: 2.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement