ChemSpider 2D Image | 1-(4-Isocyanophenyl)-2-phenyldiazene | C13H9N3

1-(4-Isocyanophenyl)-2-phenyldiazene

  • Molecular FormulaC13H9N3
  • Average mass207.231 Da
  • Monoisotopic mass207.079651 Da
  • ChemSpider ID183016

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(4-Isocyanophenyl)-2-phenyldiazen [German] [ACD/IUPAC Name]
(E)-1-(4-Isocyanophenyl)-2-phenyldiazene [ACD/IUPAC Name]
(E)-1-(4-Isocyanophényl)-2-phényldiazène [French] [ACD/IUPAC Name]
1-(4-Isocyanophenyl)-2-phenyldiazene [ACD/IUPAC Name]
22287-69-0 [RN]
Diazene, 1-(4-isocyanophenyl)-2-phenyl-, (E)- [ACD/Index Name]
1-ISOCYANO-4-[(E)-2-PHENYLDIAZEN-1-YL]BENZENE
25384-76-3 [RN]
DIAZENE,1-(4-ISOCYANOPHENYL)-2-PHENYL-
p-(Phenylazo)phenyl isocyanide
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 29 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)
    Subcooled liquid VP: 0.00249 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):  3.763
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5351
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1237
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.332 Pa (0.00249 mm Hg)
  Log Koa (Koawin est  ): 7.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-006 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000326 
       Mackay model           :  0.000722 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1150 E-12 cm3/molecule-sec
      Half-Life =     5.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000524 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3165
      Log Koc:  3.500 

 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: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      151.7  hours   (6.321 days)
    Half-Life from Model Lake :       1776  hours   (73.99 days)

 Removal In Wastewater Treatment:
    Total removal:              40.60  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.02  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.77            121          1000       
   Water     15.9            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  6.14            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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