ChemSpider 2D Image | 5-Amino-1-cyclohexyl-1,2-dihydro-3H-pyrazol-3-one | C9H15N3O

5-Amino-1-cyclohexyl-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC9H15N3O
  • Average mass181.235 Da
  • Monoisotopic mass181.121506 Da
  • ChemSpider ID647568

More details:






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

3H-Pyrazol-3-one, 5-amino-1-cyclohexyl-1,2-dihydro- [ACD/Index Name]
436088-86-7 [RN]
5-Amino-1-cyclohexyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Amino-1-cyclohexyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-Amino-1-cyclohexyl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
[436088-86-7]
3-amino-2-cyclohexyl-1H-pyrazol-5-one
3H-PYRAZOL-3-ONE,5-AMINO-1-CYCLOHEXYL-1,2-DIHYDRO-
5-Amino-1-cyclohexyl-1 H -pyrazol-3-ol
5-amino-1-cyclohexylpyrazol-3-ol
More...

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

MFCD02855448 [DBID]
BAS 02913157 [DBID]
ChemDiv2_001032 [DBID]
EU-0077087 [DBID]
ZINC00178383 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.25
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.42
Polar Surface Area: 58 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 151.3±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-006  (Modified Grain method)
    Subcooled liquid VP: 4.8E-005 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):  1.103e+004
       log Kow used: -0.72 (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:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.513E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.8242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0495
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3792
 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):  0.0064 Pa (4.8E-005 mm Hg)
  Log Koa (Koawin est  ): 8.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.0089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8104 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.2
      Log Koc:  2.076 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.728E+007  hours   (3.22E+006 days)
    Half-Life from Model Lake :  8.43E+008  hours   (3.513E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000245        3.49         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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