ChemSpider 2D Image | BD1052 | C17H24Cl2N2

BD1052

  • Molecular FormulaC17H24Cl2N2
  • Average mass327.292 Da
  • Monoisotopic mass326.131653 Da
  • ChemSpider ID7973202

More details:






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

1-Pyrrolidineethanamine, N-[2-(3,4-dichlorophenyl)ethyl]-N-2-propen-1-yl- [ACD/Index Name]
BD1052 [Wiki]
N-[2-(3,4-Dichlorophenyl)ethyl]-N-[2-(1-pyrrolidinyl)ethyl]-2-propen-1-amine [ACD/IUPAC Name]
N-[2-(3,4-Dichlorophényl)éthyl]-N-[2-(1-pyrrolidinyl)éthyl]-2-propén-1-amine [French] [ACD/IUPAC Name]
N-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(pyrrolidin-1-yl)ethyl]prop-2-en-1-amine
N-[2-(3,4-dichlorophenyl)ethyl]-N-2-propen-1-yl-1-pyrrolidineethanamine
N-[2-(3,4-Dichlorphenyl)ethyl]-N-[2-(1-pyrrolidinyl)ethyl]-2-propen-1-amin [German] [ACD/IUPAC Name]
138356-16-8 [RN]
Allyl-[2-(3,4-dichloro-phenyl)-ethyl]-(2-pyrrolidin-1-yl-ethyl)-amine
CHEMBL422826

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

Density: 1.1±0.1 g/cm3
Boiling Point: 417.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.2±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.23
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 87.50
ACD/KOC (pH 7.4): 407.80
Polar Surface Area: 6 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 286.8±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  8.094
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.555E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1290
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4782  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4003  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1548
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1229
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 11.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.6665 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.969E+005
      Log Koc:  5.294 

 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 = 2.932 (BCF = 854.8)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.356E+005  hours   (3.065E+004 days)
    Half-Life from Model Lake : 8.025E+006  hours   (3.344E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.00189         1.13         1000       
   Water     3.67            4.32e+003    1000       
   Soil      86.9            8.64e+003    1000       
   Sediment  9.42            3.89e+004    0          
     Persistence Time: 7.84e+003 hr




                    

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