ChemSpider 2D Image | 1-(4-Biphenylyl)-3-[bis(2-bromoethyl)amino]-1-propanone | C19H21Br2NO

1-(4-Biphenylyl)-3-[bis(2-bromoethyl)amino]-1-propanone

  • Molecular FormulaC19H21Br2NO
  • Average mass439.184 Da
  • Monoisotopic mass436.998962 Da
  • ChemSpider ID112495

More details:

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

1-(1,1'-Biphenyl)-4-yl-3-(bis(2-bromoethyl)amino)-1-propanone
1-(4-Biphenylyl)-3-[bis(2-bromethyl)amino]-1-propanon [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-3-[bis(2-bromoethyl)amino]-1-propanone [ACD/IUPAC Name]
1-(4-Biphénylyl)-3-[bis(2-bromoéthyl)amino]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(1,1'-biphenyl)-4-yl-3-(bis(2-bromoethyl)amino)-
1-Propanone, 1-[1,1'-biphenyl]-4-yl-3-[bis(2-bromoethyl)amino]- [ACD/Index Name]
142058-13-7 [RN]
4-(3'-Di(2-bromoethyl)aminopropionyl)biphenyl
4-(3'-Di-(2-bromoethyl)aminopropionyl)biphenyl
Toxin 6

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

Density: 1.5±0.1 g/cm3
Boiling Point: 507.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.4±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1544.72
ACD/KOC (pH 5.5): 5410.04
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3184.38
ACD/KOC (pH 7.4): 11152.63
Polar Surface Area: 20 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 302.4±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-007 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):  1.402
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-011  atm-m3/mole
   Group Method:   2.34E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.780E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3758
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0312  (months      )
   Biowin4 (Primary Survey Model) :   2.9795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0024
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3972
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  32.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8477 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.55E+004
      Log Koc:  4.980 

 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 = 2.159 (BCF = 144.2)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.244E+009  hours   (2.185E+008 days)
    Half-Life from Model Lake :  5.72E+010  hours   (2.383E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       1.04e-005       5.15         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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