ChemSpider 2D Image | 3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-hydrazino-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C24H32N4O2

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-hydrazino-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC24H32N4O2
  • Average mass408.536 Da
  • Monoisotopic mass408.252533 Da
  • ChemSpider ID2138339

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

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-hydrazino-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-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]
3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-hydrazinyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
3-[(4S)-2,2-dimethyloxan-4-yl]-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
302903-98-6 [RN]
AC1MEY6Y
AGN-PC-0K0M9P
AKOS000509516
Ambcb5705154
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00818632 [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: 583.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.7±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 115.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 694.31
    ACD/KOC (pH 5.5): 3763.02
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 694.58
    ACD/KOC (pH 7.4): 3764.49
    Polar Surface Area: 80 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 305.9±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-012  (Modified Grain method)
    Subcooled liquid VP: 8.22E-010 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):  0.07313
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2822.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.823E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -17.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1026
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7344  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0786  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4647
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2408
 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):  1.1E-007 Pa (8.22E-010 mm Hg)
  Log Koa (Koawin est  ): 22.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.4 
       Octanol/air (Koa) model:  1.45E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9043 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 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    :  4.328E+005
      Log Koc:  5.636 

 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 = 3.419 (BCF = 2627)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+016  hours   (5.308E+014 days)
    Half-Life from Model Lake :  1.39E+017  hours   (5.79E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       2.08e-010       1.59         1000       
   Water     2.26            4.32e+003    1000       
   Soil      74.6            8.64e+003    1000       
   Sediment  23.1            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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