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Search term: MF = 'C_{13}H_{9}Cl_{3}N_{2}'
ChemSpider 2D Image | (3-Chloro-4-methylphenyl)(3,4-dichlorophenyl)diazene | C13H9Cl3N2

(3-Chloro-4-methylphenyl)(3,4-dichlorophenyl)diazene

  • Molecular FormulaC13H9Cl3N2
  • Average mass299.583 Da
  • Monoisotopic mass297.983124 Da
  • ChemSpider ID4675301

  • Double-bond stereo - Double-bond stereo

More details:

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

(3-Chloro-4-methylphenyl)(3,4-dichlorophenyl)diazene
(E)-1-(3-Chlor-4-methylphenyl)-2-(3,4-dichlorphenyl)diazen [German] [ACD/IUPAC Name]
(E)-1-(3-Chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)diazene [ACD/IUPAC Name]
(E)-1-(3-Chloro-4-méthylphényl)-2-(3,4-dichlorophényl)diazène [French] [ACD/IUPAC Name]
Diazene, (3-chloro-4-methylphenyl)(3,4-dichlorophenyl)-
Diazene, 1-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)-, (E)- [ACD/Index Name]
24219-79-2 [RN]
DIAZENE,(3-CHLORO-4-METHYLPHENYL)(3,4-DICHLOROPHENYL)- (9CI)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 211.9±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 77.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30384.11
ACD/KOC (pH 5.5): 56268.16
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30384.11
ACD/KOC (pH 7.4): 56268.16
Polar Surface Area: 25 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 221.4±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-006  (Modified Grain method)
    Subcooled liquid VP: 4.82E-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):  0.01072
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-006  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -3.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1295
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1157
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3151
 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):  0.00643 Pa (4.82E-005 mm Hg)
  Log Koa (Koawin est  ): 10.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000467 
       Octanol/air (Koa) model:  0.00354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.036 
       Octanol/air (Koa) model:  0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8837 E-12 cm3/molecule-sec
      Half-Life =    12.104 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.401E+004
      Log Koc:  4.146 

 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: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      101.1  hours   (4.213 days)
    Half-Life from Model Lake :       1248  hours   (52.01 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.235           290          1000       
   Water     0.987           4.32e+003    1000       
   Soil      41.9            8.64e+003    1000       
   Sediment  56.9            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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