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ChemSpider 2D Image | PC4954487 | C13H12N2

PC4954487

  • Molecular FormulaC13H12N2
  • Average mass196.248 Da
  • Monoisotopic mass196.100052 Da
  • ChemSpider ID71626

More details:

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

(Diphenylmethylen)hydrazin [German] [ACD/IUPAC Name]
(Diphenylmethylene)hydrazine [ACD/IUPAC Name]
(Diphénylméthylène)hydrazine [French] [ACD/IUPAC Name]
(diphenylmethylidene)hydrazine
226-321-8 [EINECS]
5350-57-2 [RN]
Benzophenone hydrazone
Benzophenone hydrozone
Diphenylmethylidenehydrazine
Methanone, diphenyl-, hydrazone [ACD/Index Name]
More...

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

12755_FLUKA [DBID]
AE-848/30735021 [DBID]
AI3-52536 [DBID]
B9602_ALDRICH [DBID]
CBDivE_000311 [DBID]
NSC 43 [DBID]
NSC43 [DBID]
ZINC00270781 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 152.1±19.3 °C
Index of Refraction: 1.584
Molar Refractivity: 62.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.89
ACD/KOC (pH 5.5): 627.82
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.89
ACD/KOC (pH 7.4): 627.89
Polar Surface Area: 38 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 186.3±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) =  3.31
    Log Kow (Exper. database match) =  2.79
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000105  (Modified Grain method)
    MP  (exp database):  95-98 deg C
    Subcooled liquid VP: 0.0005 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):  189.4
       log Kow used: 2.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (exp database)
  Log Kaw used:  -5.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9103
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8095  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2105
   Biowin6 (MITI Non-Linear Model):   0.1258
 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):  0.0667 Pa (0.0005 mm Hg)
  Log Koa (Koawin est  ): 8.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-005 
       Octanol/air (Koa) model:  6.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00162 
       Mackay model           :  0.00359 
       Octanol/air (Koa) model:  0.0049 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5915 E-12 cm3/molecule-sec
      Half-Life =     1.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.683E+004
      Log Koc:  4.566 

 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 = 1.448 (BCF = 28.07)
       log Kow used: 2.79 (expkow database)

 Volatilization from Water:
    Henry LC:  6.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+004  hours   (567.7 days)
    Half-Life from Model Lake : 1.488E+005  hours   (6199 days)

 Removal In Wastewater Treatment:
    Total removal:               4.26  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.695           29.9         1000       
   Water     20.1            360          1000       
   Soil      78.9            720          1000       
   Sediment  0.229           3.24e+003    0          
     Persistence Time: 633 hr

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