ChemSpider 2D Image | 2-Hydrazino-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C23H24N4O

2-Hydrazino-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC23H24N4O
  • Average mass372.463 Da
  • Monoisotopic mass372.195007 Da
  • ChemSpider ID935557

More details:

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

2-Hydrazino-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-hydrazinyl-3-phenyl- [ACD/Index Name]
2-hydrazinyl-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
2-hydrazinyl-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
304012-22-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

BAS 00335797 [DBID]
ZINC00820035 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.9±32.9 °C
    Index of Refraction: 1.709
    Molar Refractivity: 109.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1436.75
    ACD/KOC (pH 5.5): 6333.38
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1436.93
    ACD/KOC (pH 7.4): 6334.17
    Polar Surface Area: 71 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 57.3±7.0 dyne/cm
    Molar Volume: 279.7±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.06004
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  452.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.396E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -14.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.7434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0569  (months      )
   Biowin4 (Primary Survey Model) :   3.2987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4578
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4286
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 20.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  3.78E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2857 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.227E+006
      Log Koc:  6.089 

 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 = 3.697 (BCF = 4981)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+013  hours   (5.791E+011 days)
    Half-Life from Model Lake : 1.516E+014  hours   (6.318E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       2.58e-007       1.96         1000       
   Water     3.25            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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