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ChemSpider 2D Image | (1E)-1-(4-Chlorophenyl)-3-(3-nitrophenyl)-1-triazene | C12H9ClN4O2

(1E)-1-(4-Chlorophenyl)-3-(3-nitrophenyl)-1-triazene

  • Molecular FormulaC12H9ClN4O2
  • Average mass276.678 Da
  • Monoisotopic mass276.041412 Da
  • ChemSpider ID3442737

More details:






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

(1E)-1-(4-Chlorophenyl)-3-(3-nitrophenyl)-1-triazene [ACD/IUPAC Name]
(1E)-1-(4-Chlorophényl)-3-(3-nitrophényl)-1-triazène [French] [ACD/IUPAC Name]
(1E)-1-(4-Chlorphenyl)-3-(3-nitrophenyl)-1-triazen [German] [ACD/IUPAC Name]
1-Triazene, 1-(4-chlorophenyl)-3-(3-nitrophenyl)-, (1E)- [ACD/Index Name]
(1E)-1-(4-chlorophenyl)-3-(3-nitrophenyl)triaz-1-ene
[(4-chlorophenyl)diazenyl](3-nitrophenyl)amine
1-(4-chlorophenyl)-3-{3-nitrophenyl}-1-triazene
109041-92-1 [RN]
AC1N6F6H
AGN-PC-0L7O56
More...

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

AH-034/07821040 [DBID]
ZINC03897414 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 403.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.8±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 72.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2323.29
ACD/KOC (pH 5.5): 8934.16
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2323.30
ACD/KOC (pH 7.4): 8934.16
Polar Surface Area: 83 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 197.6±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  1.081
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -8.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1284
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2115  (months      )
   Biowin4 (Primary Survey Model) :   3.1748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2267
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5437
 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):  0.000264 Pa (1.98E-006 mm Hg)
  Log Koa (Koawin est  ): 12.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.291 
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2709 E-12 cm3/molecule-sec
      Half-Life =     2.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1125
      Log Koc:  3.051 

 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 = 1.000 (BCF = 10)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.41E+006  hours   (2.254E+005 days)
    Half-Life from Model Lake : 5.902E+007  hours   (2.459E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0012          60.1         1000       
   Water     7.79            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr




                    

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