ChemSpider 2D Image | N-Hydroxy-2-nitroso-1,2-diphenylethenamine | C14H12N2O2

N-Hydroxy-2-nitroso-1,2-diphenylethenamine

  • Molecular FormulaC14H12N2O2
  • Average mass240.257 Da
  • Monoisotopic mass240.089874 Da
  • ChemSpider ID29779

More details:






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

Benzenemethanamine, N-hydroxy-α-(nitrosophenylmethylene)- [ACD/Index Name]
N-Hydroxy-2-nitroso-1,2-diphenylethenamin [German] [ACD/IUPAC Name]
N-Hydroxy-2-nitroso-1,2-diphenylethenamine [ACD/IUPAC Name]
N-Hydroxy-2-nitroso-1,2-diphényléthénamine [French] [ACD/IUPAC Name]
16049-94-8 [RN]
Benzil oxime
Benzil, dioxime
Dibenzoyl dioxime
DIPHENYLGLYOXIME
ETHANEDIONE, DIPHENYL-, DIOXIME
More...

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

NSC4042 [DBID]
ZINC00154568 [DBID]
ZINC04529331 [DBID]
ZINC04955709 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 393.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 191.7±30.7 °C
Index of Refraction: 1.596
Molar Refractivity: 69.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.06
ACD/KOC (pH 5.5): 743.60
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.93
ACD/KOC (pH 7.4): 742.25
Polar Surface Area: 62 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 205.0±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-008  (Modified Grain method)
    Subcooled liquid VP: 6.8E-007 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):  97.51
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.676E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -10.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0795
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  9.07E-005 Pa (6.8E-007 mm Hg)
  Log Koa (Koawin est  ): 13.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  12.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.544 
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2663 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+005
      Log Koc:  5.088 

 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 = 1.499 (BCF = 31.53)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.677E+009  hours   (1.115E+008 days)
    Half-Life from Model Lake :  2.92E+010  hours   (1.217E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       6.29e-006       0.752        1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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