ChemSpider 2D Image | BD-1047 | C13H20Cl2N2

BD-1047

  • Molecular FormulaC13H20Cl2N2
  • Average mass275.217 Da
  • Monoisotopic mass274.100342 Da
  • ChemSpider ID164154

More details:






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

1,2-Ethanediamine, N1-[2-(3,4-dichlorophenyl)ethyl]-N1,N2,N2-trimethyl- [ACD/Index Name]
138356-20-4 [RN]
1S3X75QGDO
BD-1047 [Wiki]
N-[2-(3,4-Dichlorophenyl)ethyl]-N,N',N'-trimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N-[2-(3,4-Dichlorophényl)éthyl]-N,N',N'-triméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
n-[2-(3,4-dichlorophenyl)ethyl]-n,n',n'-trimethylethane-1,2-diamine
N-[2-(3,4-Dichlorphenyl)ethyl]-N,N',N'-trimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
1,2-Ethanediamine, N-[2-(3,4-dichlorophenyl)ethyl]-N,N',N'-trimethyl-
2-(3,4-dichlorophenyl)ethyl-(2-dimethylaminoethyl)-methyl-amine
More...

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

BD 1047 [DBID]
NCGC00024901-01 [DBID]
Tocris-0956 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 155.6±26.5 °C
Index of Refraction: 1.539
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.12
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 15.44
ACD/KOC (pH 7.4): 110.12
Polar Surface Area: 6 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 243.2±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00047 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):  475.5
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  799.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-009  atm-m3/mole
   Group Method:   1.02E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.022E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1042
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5933  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4754  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1455
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6870
 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):  0.0627 Pa (0.00047 mm Hg)
  Log Koa (Koawin est  ): 10.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-005 
       Octanol/air (Koa) model:  0.00426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00173 
       Mackay model           :  0.00382 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.9904 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.332E+004
      Log Koc:  4.125 

 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 = 1.611 (BCF = 40.82)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.523E+005  hours   (3.968E+004 days)
    Half-Life from Model Lake : 1.039E+007  hours   (4.329E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.00194         1.51         1000       
   Water     7.15            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.201           3.89e+004    0          
     Persistence Time: 6.01e+003 hr




                    

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