ChemSpider 2D Image | (1E)-1-(2-Chloroethyl)-3-(4-nitrophenyl)-1-triazene | C8H9ClN4O2

(1E)-1-(2-Chloroethyl)-3-(4-nitrophenyl)-1-triazene

  • Molecular FormulaC8H9ClN4O2
  • Average mass228.636 Da
  • Monoisotopic mass228.041397 Da
  • ChemSpider ID290260

More details:

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

(1E)-1-(2-Chlorethyl)-3-(4-nitrophenyl)-1-triazen [German] [ACD/IUPAC Name]
(1E)-1-(2-Chloroethyl)-3-(4-nitrophenyl)-1-triazene [ACD/IUPAC Name]
(1E)-1-(2-Chloroéthyl)-3-(4-nitrophényl)-1-triazène [French] [ACD/IUPAC Name]
1-Triazene, 1-(2-chloroethyl)-3-(4-nitrophenyl)-, (1E)- [ACD/Index Name]
78604-31-6 [RN]
N-(2-chloroethyldiazenyl)-4-nitroaniline
N-(2-CHLOROETHYLDIAZENYL)-4-NITRO-ANILINE

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

NSC303844 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 340.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.5±30.7 °C
Index of Refraction: 1.613
Molar Refractivity: 56.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.49
ACD/KOC (pH 5.5): 1180.80
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.49
ACD/KOC (pH 7.4): 1180.80
Polar Surface Area: 83 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 161.7±7.0 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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  17.95
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  438.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.676E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2223
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0229
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2776
 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):  0.004 Pa (3E-005 mm Hg)
  Log Koa (Koawin est  ): 11.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00075 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0264 
       Mackay model           :  0.0566 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1042 E-12 cm3/molecule-sec
      Half-Life =     1.752 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.3
      Log Koc:  2.035 

 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 = 1.867 (BCF = 73.56)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+006  hours   (8.179E+004 days)
    Half-Life from Model Lake : 2.141E+007  hours   (8.923E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00346         42           1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.579           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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