ChemSpider 2D Image | BD1008 | C15H22Cl2N2

BD1008

  • Molecular FormulaC15H22Cl2N2
  • Average mass301.255 Da
  • Monoisotopic mass300.115997 Da
  • ChemSpider ID112324

More details:






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

138356-08-8 [RN]
1-Pyrrolidineethanamine, N-(2-(3,4-dichlorophenyl)ethyl)-N-methyl-
1-Pyrrolidineethanamine, N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl- [ACD/Index Name]
2-(3,4-Dichlorophenyl)-N-methyl-N-[2-(1-pyrrolidinyl)ethyl]ethanamine [ACD/IUPAC Name]
2-(3,4-Dichlorophényl)-N-méthyl-N-[2-(1-pyrrolidinyl)éthyl]éthanamine [French] [ACD/IUPAC Name]
2-(3,4-Dichlorphenyl)-N-methyl-N-[2-(1-pyrrolidinyl)ethyl]ethanamin [German] [ACD/IUPAC Name]
BD1008 [Wiki]
BD-1008 [Wiki]
N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-1-pyrrolidineethanamine
N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(1-pyrrolidinyl)ethylamine
More...

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

BD 1008 [DBID]
NCGC00024625-01 [DBID]
Tocris-0511 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 390.2±42.0 °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: 189.8±27.9 °C
Index of Refraction: 1.557
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 13.20
ACD/KOC (pH 7.4): 74.53
Polar Surface Area: 6 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 258.7±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-006  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  60.81
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   1.69E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.628E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1166
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5358  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4379  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1449
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0079
 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):  0.00984 Pa (7.38E-005 mm Hg)
  Log Koa (Koawin est  ): 11.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000305 
       Octanol/air (Koa) model:  0.0405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.764 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9451 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.525E+004
      Log Koc:  4.742 

 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 = 2.281 (BCF = 190.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.013E+006  hours   (2.505E+005 days)
    Half-Life from Model Lake :  6.56E+007  hours   (2.733E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000286        1.4          1000       
   Water     4.24            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.28            3.89e+004    0          
     Persistence Time: 7.88e+003 hr




                    

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