ChemSpider 2D Image | MFCD12973705 | C29H36ClN3O

MFCD12973705

  • Molecular FormulaC29H36ClN3O
  • Average mass478.069 Da
  • Monoisotopic mass477.254700 Da
  • ChemSpider ID165970

More details:

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

1-(((2-chloro-3-methoxyphenyl)methyl)methylamino)-n,n-diethyl-2,3-dihydro-3-phenyl-1h-indole-3-ethanamine
1H-Indole-3-ethanamine, 1-[[(2-chloro-3-methoxyphenyl)methyl]methylamino]-N,N-diethyl-2,3-dihydro-3-phenyl- [ACD/Index Name]
47739-68-4 [RN]
MFCD12973705
N-(2-Chlor-3-methoxybenzyl)-3-[2-(diethylamino)ethyl]-N-methyl-3-phenyl-1-indolinamin [German] [ACD/IUPAC Name]
N-(2-Chloro-3-methoxybenzyl)-3-[2-(diethylamino)ethyl]-N-methyl-3-phenyl-1-indolinamine [ACD/IUPAC Name]
N-(2-Chloro-3-méthoxybenzyl)-3-[2-(diéthylamino)éthyl]-N-méthyl-3-phényl-1-indolinamine [French] [ACD/IUPAC Name]
N-(2-chloro-3-methoxybenzyl)-N-{3-[2-(diethylamino)ethyl]-3-phenyl-2,3-dihydro-1H-indol-1-yl}-N-methylamine
1-((2-Chloro-3-methoxybenzyl)methylamino)-3-(2-diethylamionethyl)-3-phenylindoline
N-[(2-chloro-3-methoxyphenyl)methyl]-3-[2-(diethylamino)ethyl]-N-methyl-3-phenyl-2H-indol-1-amine

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

CI 750 [DBID]
CI-750 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.2±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 143.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 11.54
ACD/KOC (pH 5.5): 21.90
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 52.37
ACD/KOC (pH 7.4): 99.43
Polar Surface Area: 19 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 405.1±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-009 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):  0.01781
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.885E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2083
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4330  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6332  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2640
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0659
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 17.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  1.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2151 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.777E+007
      Log Koc:  7.250 

 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 = 4.486 (BCF = 3.065e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.62E+009  hours   (3.175E+008 days)
    Half-Life from Model Lake : 8.313E+010  hours   (3.464E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.00011         1.73         1000       
   Water     0.719           4.32e+003    1000       
   Soil      54.1            8.64e+003    1000       
   Sediment  45.1            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

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