Found 49 results

Search term: MF = 'C_{19}H_{17}Cl_{2}N_{5}'
ChemSpider 2D Image | 3,3'-({4-[(E)-(2,5-Dichlorophenyl)diazenyl]-3-methylphenyl}imino)dipropanenitrile | C19H17Cl2N5

3,3'-({4-[(E)-(2,5-Dichlorophenyl)diazenyl]-3-methylphenyl}imino)dipropanenitrile

  • Molecular FormulaC19H17Cl2N5
  • Average mass386.278 Da
  • Monoisotopic mass385.086090 Da
  • ChemSpider ID324276

  • Double-bond stereo - Double-bond stereo

More details:

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

3,3'-({4-[(E)-(2,5-Dichlorophenyl)diazenyl]-3-methylphenyl}imino)dipropanenitrile [ACD/IUPAC Name]
3,3'-({4-[(E)-(2,5-Dichlorophényl)diazényl]-3-méthylphényl}imino)dipropanenitrile [French] [ACD/IUPAC Name]
3,3'-({4-[(E)-(2,5-Dichlorphenyl)diazenyl]-3-methylphenyl}imino)dipropannitril [German] [ACD/IUPAC Name]
Propanenitrile, 3,3'-[[4-[(E)-2-(2,5-dichlorophenyl)diazenyl]-3-methylphenyl]imino]bis- [ACD/Index Name]
2,5-Dichloro-(2'-methyl-4'-N,N-bis-2'-cyanoethylamino) azobenzene

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

AIDS134479 [DBID]
AIDS-134479 [DBID]
NCI60_010812 [DBID]
NSC632851 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 629.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.7±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5235.32
ACD/KOC (pH 5.5): 15981.15
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5235.50
ACD/KOC (pH 7.4): 15981.69
Polar Surface Area: 76 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 312.9±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-011  (Modified Grain method)
    Subcooled liquid VP: 6.88E-009 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):  0.02983
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.758E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -11.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4204
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1376  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4200  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1237
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8837
 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):  9.17E-007 Pa (6.88E-009 mm Hg)
  Log Koa (Koawin est  ): 16.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  1.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.4302 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.3E+004
      Log Koc:  4.519 

 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: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.676E+010  hours   (1.115E+009 days)
    Half-Life from Model Lake : 2.919E+011  hours   (1.216E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       1.13e-005       1.66         1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.8            3.89e+004    0          
     Persistence Time: 9.88e+003 hr

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