ChemSpider 2D Image | 2-(3,4-Dichlorophenyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-methylethanamine | C16H24Cl2N2

2-(3,4-Dichlorophenyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-methylethanamine

  • Molecular FormulaC16H24Cl2N2
  • Average mass315.281 Da
  • Monoisotopic mass314.131653 Da
  • ChemSpider ID8059036

More details:

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

2-(3,4-Dichlorophenyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-methylethanamine [ACD/IUPAC Name]
2-(3,4-Dichlorophényl)-N-[(1-éthyl-2-pyrrolidinyl)méthyl]-N-méthyléthanamine [French] [ACD/IUPAC Name]
2-(3,4-dichlorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylethanamine
2-(3,4-Dichlorphenyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-methylethanamin [German] [ACD/IUPAC Name]
2-Pyrrolidinemethanamine, N-[2-(3,4-dichlorophenyl)ethyl]-1-ethyl-N-methyl- [ACD/Index Name]
[2-(3,4-Dichloro-phenyl)-ethyl]-(1-ethyl-pyrrolidin-2-ylmethyl)-methyl-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL342223/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 390.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.0±25.1 °C
Index of Refraction: 1.541
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 6.24
Polar Surface Area: 6 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 279.8±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-006  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  22.13
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.386E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1232
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5048  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4176  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1935
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9280
 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):  0.00625 Pa (4.69E-005 mm Hg)
  Log Koa (Koawin est  ): 11.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00048 
       Octanol/air (Koa) model:  0.0802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.7460 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.569E+004
      Log Koc:  4.981 

 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 = 2.602 (BCF = 400.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.121E+005  hours   (2.967E+004 days)
    Half-Life from Model Lake : 7.768E+006  hours   (3.237E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00206         1.34         1000       
   Water     4.13            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  3.75            3.89e+004    0          
     Persistence Time: 7.46e+003 hr

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