ChemSpider 2D Image | 1,2,4,5,6,7-Hexahydro-3H-indazol-3-one | C7H10N2O

1,2,4,5,6,7-Hexahydro-3H-indazol-3-one

  • Molecular FormulaC7H10N2O
  • Average mass138.167 Da
  • Monoisotopic mass138.079315 Da
  • ChemSpider ID712943

More details:

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

1,2,4,5,6,7-Hexahydro-3H-indazol-3-on [German] [ACD/IUPAC Name]
1,2,4,5,6,7-Hexahydro-3H-indazol-3-one [ACD/IUPAC Name]
1,2,4,5,6,7-Hexahydro-3H-indazol-3-one [French] [ACD/IUPAC Name]
3H-Indazol-3-one, 1,2,4,5,6,7-hexahydro- [ACD/Index Name]
4,5,6,7-Tetrahydro-1H-indazol-3(2H)-one
4344-73-4 [RN]
[402602-24-8] [RN]
1,2,4,5,6,7-hexahydro-3{H}-indazol-3-one
1,2,4,5,6,7-hexahydroindazol-3-one
1,2,4,5,6,7-hexahydro-indazol-3-one
More...

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

BAS 03049665 [DBID]
CCRIS 4693 [DBID]
ZINC00328479 [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: 366.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 175.7±27.9 °C
Index of Refraction: 1.623
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.49
ACD/KOC (pH 5.5): 229.90
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.37
ACD/KOC (pH 7.4): 243.85
Polar Surface Area: 49 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 106.2±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000375 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):  2.737e+004
       log Kow used: 0.58 (estimated)
       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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.7401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8938  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0070
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  0.05 Pa (0.000375 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00478 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7237 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.1
      Log Koc:  2.281 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.597E+006  hours   (1.082E+005 days)
    Half-Life from Model Lake : 2.833E+007  hours   (1.18E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00595         1.55         1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 581 hr

Click to predict properties on the Chemicalize site


Advertisement