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Search term: MF = 'C_{15}H_{14}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | 2-(2,4-Dichlorophenyl)-N-(2-nitrobenzyl)ethanamine | C15H14Cl2N2O2

2-(2,4-Dichlorophenyl)-N-(2-nitrobenzyl)ethanamine

  • Molecular FormulaC15H14Cl2N2O2
  • Average mass325.190 Da
  • Monoisotopic mass324.043243 Da
  • ChemSpider ID1368249

More details:

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

[2-(2,4-Dichloro-phenyl)-ethyl]-(2-nitro-benzyl)-amine
2-(2,4-Dichlorophenyl)-N-(2-nitrobenzyl)ethanamine [ACD/IUPAC Name]
2-(2,4-Dichlorophényl)-N-(2-nitrobenzyl)éthanamine [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenyl)-N-(2-nitrobenzyl)ethanamin [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[(2-nitrophenyl)methyl]benzeneethanamine
332108-05-1 [RN]
Benzeneethanamine, 2,4-dichloro-N-[(2-nitrophenyl)methyl]- [ACD/Index Name]
[2-(2,4-dichlorophenyl)ethyl][(2-nitrophenyl)methyl]amine
2-(2,4-dichlorophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
AC1LWBVA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11822496 [DBID]
BAS 01125092 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 444.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.4±27.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 15.05
    ACD/KOC (pH 5.5): 51.30
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 767.42
    ACD/KOC (pH 7.4): 2616.19
    Polar Surface Area: 58 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 244.0±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-008  (Modified Grain method)
    Subcooled liquid VP: 2.67E-006 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):  4.119
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.394E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -7.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1313
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8473  (months      )
   Biowin4 (Primary Survey Model) :   2.9142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4017
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7764
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  0.802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3001 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.261E+005
      Log Koc:  5.101 

 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 = 2.856 (BCF = 717.8)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.384E+006  hours   (1.41E+005 days)
    Half-Life from Model Lake : 3.692E+007  hours   (1.538E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.00183         3.01         1000       
   Water     7.49            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.75            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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