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Search term: MF = 'C_{29}H_{34}N_{4}O_{2}'
ChemSpider 2D Image | 3-Benzyl-2-[2-(2-oxohexyl)hydrazino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one | C29H34N4O2

3-Benzyl-2-[2-(2-oxohexyl)hydrazino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one

  • Molecular FormulaC29H34N4O2
  • Average mass470.606 Da
  • Monoisotopic mass470.268188 Da
  • ChemSpider ID1477348

More details:

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

3-Benzyl-2-[2-(2-oxohexyl)hydrazino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one [ACD/IUPAC Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclopentan]-4(6H)-one, 2-[2-(2-oxohexyl)hydrazinyl]-3-(phenylmethyl)- [ACD/Index Name]
381680-89-3 [RN]
3-benzyl-2-[2-(2-oxohexyl)hydrazinyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
3-benzyl-2-[2-(2-oxohexyl)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 645.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.1±34.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 138.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.28
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8658.04
    ACD/KOC (pH 5.5): 22907.85
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8658.77
    ACD/KOC (pH 7.4): 22909.79
    Polar Surface Area: 74 Å2
    Polarizability: 55.0±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 380.3±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-014  (Modified Grain method)
    Subcooled liquid VP: 9.29E-012 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):  0.0008654
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -17.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8477
   Biowin2 (Non-Linear Model)     :   0.7429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1159  (months      )
   Biowin4 (Primary Survey Model) :   3.4039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5094
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0011
 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):  1.24E-009 Pa (9.29E-012 mm Hg)
  Log Koa (Koawin est  ): 24.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+003 
       Octanol/air (Koa) model:  5.85E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.2686 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+007
      Log Koc:  7.165 

 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 = 4.606 (BCF = 4.034e+004)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.76E+015  hours   (3.65E+014 days)
    Half-Life from Model Lake : 9.556E+016  hours   (3.982E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       5.97e-008       1.19         1000       
   Water     1.25            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 6.15e+003 hr

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