ChemSpider 2D Image | (2Z)-3-(4-Bromophenyl)-3-(3-pyridinyl)-2-propen-1-amine | C14H13BrN2

(2Z)-3-(4-Bromophenyl)-3-(3-pyridinyl)-2-propen-1-amine

  • Molecular FormulaC14H13BrN2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5288729

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(4-Bromophenyl)-3-(3-pyridinyl)-2-propen-1-amine [ACD/IUPAC Name]
(2Z)-3-(4-Bromophényl)-3-(3-pyridinyl)-2-propén-1-amine [French] [ACD/IUPAC Name]
(2Z)-3-(4-Bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-amine
(2Z)-3-(4-Bromphenyl)-3-(3-pyridinyl)-2-propen-1-amin [German] [ACD/IUPAC Name]
2-Propen-1-amine, 3-(4-bromophenyl)-3-(3-pyridinyl)-, (2Z)- [ACD/Index Name]
2-Propen-1-amine, 3-(4-bromophenyl)-3-(3-pyridinyl)-, (Z)-
3-(4-bromophenyl)-3-(3-pyridyl)allylamine
3-(4-BROMOPHENYL)-3-(PYRIDIN-3-YL)ALLYLAMINE
60324-67-6 [RN]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-006  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  1060
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.0354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2344  (months      )
   Biowin4 (Primary Survey Model) :   3.3016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1398
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8435
 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):  0.00504 Pa (3.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000595 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0880 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.265E+004
      Log Koc:  4.917 

 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 = 1.225 (BCF = 16.78)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.573E+007  hours   (3.989E+006 days)
    Half-Life from Model Lake : 1.044E+009  hours   (4.352E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       6.08e-005       0.156        1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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