ChemSpider 2D Image | 3-[1-(1,3-Benzoxazol-2-yl)hydrazino]propanenitrile | C10H10N4O

3-[1-(1,3-Benzoxazol-2-yl)hydrazino]propanenitrile

  • Molecular FormulaC10H10N4O
  • Average mass202.213 Da
  • Monoisotopic mass202.085464 Da
  • ChemSpider ID111350

More details:

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

3-[1-(1,3-benzoxazol-2-yl)hydrazin-1-yl]propanenitrile
3-[1-(1,3-Benzoxazol-2-yl)hydrazino]propanenitrile [ACD/IUPAC Name]
3-[1-(1,3-Benzoxazol-2-yl)hydrazino]propanenitrile [French] [ACD/IUPAC Name]
3-[1-(1,3-Benzoxazol-2-yl)hydrazino]propannitril [German] [ACD/IUPAC Name]
93794-06-0 [RN]
Propanenitrile, 3-[1-(2-benzoxazolyl)hydrazinyl]- [ACD/Index Name]
[93794-06-0] [RN]
3-(1-(2-benzoxazolyl)hydrazino)propanenitrile
3-(1-(2-BENZOXAZOLYL)HYDRAZINYL)PROPANENITRILE
3-(1-(benzo[d]oxazol-2-yl)hydrazinyl)propanenitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 405.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 199.0±29.3 °C
    Index of Refraction: 1.677
    Molar Refractivity: 56.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 2.95
    ACD/KOC (pH 5.5): 75.47
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.96
    ACD/KOC (pH 7.4): 75.67
    Polar Surface Area: 79 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 70.8±3.0 dyne/cm
    Molar Volume: 151.1±3.0 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) =  0.79
    Log Kow (Exper. database match) =  0.90
       Exper. Ref:  Kim,KH et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-006  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  3945
       log Kow used: 0.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.772E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (exp database)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9583
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0591
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5063
 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):  0.00728 Pa (5.46E-005 mm Hg)
  Log Koa (Koawin est  ): 13.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000412 
       Octanol/air (Koa) model:  4.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5722 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4605
      Log Koc:  3.663 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.303E+010  hours   (3.043E+009 days)
    Half-Life from Model Lake : 7.967E+011  hours   (3.32E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.52e-007       4.38         1000       
   Water     41.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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