ChemSpider 2D Image | 1,5-Dihydrospiro[benzo[g]indazole-4,1'-cyclohexan]-3-ol | C16H18N2O

1,5-Dihydrospiro[benzo[g]indazole-4,1'-cyclohexan]-3-ol

  • Molecular FormulaC16H18N2O
  • Average mass254.327 Da
  • Monoisotopic mass254.141907 Da
  • ChemSpider ID795991

More details:

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

1,2-Dihydrospiro[benzo[g]indazole-4,1'-cyclohexan]-3(5H)-one [ACD/IUPAC Name]
1,5-Dihydrospiro[benzo[g]indazole-4,1'-cyclohexan]-3-ol
Spiro[4H-benz[g]indazole-4,1'-cyclohexan]-3(5H)-one, 1,2-dihydro- [ACD/Index Name]
Spiro[4H-benz[g]indazole-4,1'-cyclohexan]-3-ol, 1,5-dihydro-
2,5-dihydrospiro[benzo[g]indazole-4,1'-cyclohexan]-3-ol
302778-23-0 [RN]
4,5-dihydrospiro(1H-benzo[g]indazole-4,1'-cyclohexane)-3-ol
AC1LITIQ
AC1Q79DQ
AKOS005665555
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04440641 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.647
    Molar Refractivity: 73.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 431.49
    ACD/KOC (pH 5.5): 2677.40
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 431.47
    ACD/KOC (pH 7.4): 2677.29
    Polar Surface Area: 41 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 54.6±5.0 dyne/cm
    Molar Volume: 203.1±5.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 6.08E-007 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):  19.18
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9299.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4972
   Biowin2 (Non-Linear Model)     :   0.1482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2741
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6017
 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):  8.11E-005 Pa (6.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3692 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 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): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.302E+004
      Log Koc:  4.634 

 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 = 2.065 (BCF = 116.2)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.007E+008  hours   (1.67E+007 days)
    Half-Life from Model Lake : 4.372E+009  hours   (1.822E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       4.88e-005       2.07         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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