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Search term: XREVQHPNAANSNJ-UHFFFAOYSA-N (Found by synonym)

ChemSpider 2D Image | 1-[5-(4-Bromo-2-chlorophenyl)-2-furyl]-N-(3-pyridinylmethyl)methanamine | C17H14BrClN2O

1-[5-(4-Bromo-2-chlorophenyl)-2-furyl]-N-(3-pyridinylmethyl)methanamine

  • Molecular FormulaC17H14BrClN2O
  • Average mass377.663 Da
  • Monoisotopic mass375.997803 Da
  • ChemSpider ID4975865

More details:






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

1-[5-(4-Brom-2-chlorphenyl)-2-furyl]-N-(3-pyridinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-[5-(4-Bromo-2-chlorophenyl)-2-furyl]-N-(3-pyridinylmethyl)methanamine [ACD/IUPAC Name]
1-[5-(4-Bromo-2-chlorophényl)-2-furyl]-N-(3-pyridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-[5-(4-Bromo-2-chlorophenyl)-2-furyl]-N-(pyridin-3-ylmethyl)methanamine
3-Pyridinemethanamine, N-[[5-(4-bromo-2-chlorophenyl)-2-furanyl]methyl]- [ACD/Index Name]
[5-(4-Bromo-2-chloro-phenyl)-furan-2-ylmethyl]-pyridin-3-ylmethyl-amine
{[5-(4-BROMO-2-CHLOROPHENYL)FURAN-2-YL]METHYL}(PYRIDIN-3-YLMETHYL)AMINE
{[5-(4-BROMO-2-CHLOROPHENYL)FURAN-2-YL]METHYL}[(PYRIDIN-3-YL)METHYL]AMINE
1-[5-(4-bromo-2-chlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
881454-30-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369218 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 461.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.9±27.3 °C
Index of Refraction: 1.617
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 94.68
ACD/KOC (pH 5.5): 405.77
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1323.79
ACD/KOC (pH 7.4): 5672.98
Polar Surface Area: 38 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 261.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  159.4
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.242E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -9.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2742
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8322  (months      )
   Biowin4 (Primary Survey Model) :   3.0085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2761
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3786
 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):  7.15E-005 Pa (5.36E-007 mm Hg)
  Log Koa (Koawin est  ): 14.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.042 
       Octanol/air (Koa) model:  43.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.8882 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.189E+006
      Log Koc:  6.075 

 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 = 2.662 (BCF = 459.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.545E+008  hours   (1.477E+007 days)
    Half-Life from Model Lake : 3.867E+009  hours   (1.611E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       4.45e-005       2.02         1000       
   Water     7.94            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.79            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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