ChemSpider 2D Image | 1-[3-Hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl]-2-(4-nitrophenyl)ethanone | C17H18F3N3O4

1-[3-Hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl]-2-(4-nitrophenyl)ethanone

  • Molecular FormulaC17H18F3N3O4
  • Average mass385.338 Da
  • Monoisotopic mass385.124939 Da
  • ChemSpider ID2377211

More details:

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

1-[3-Hydroxy-3-(trifluormethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl]-2-(4-nitrophenyl)ethanon [German] [ACD/IUPAC Name]
1-[3-Hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl]-2-(4-nitrophenyl)ethanone [ACD/IUPAC Name]
1-[3-Hydroxy-3-(trifluorométhyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl]-2-(4-nitrophényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3a,4,5,6,7,8-hexahydro-3-hydroxy-3-(trifluoromethyl)cyclohepta[c]pyrazol-2(3H)-yl]-2-(4-nitrophenyl)- [ACD/Index Name]
1-(3-Hydroxy-3-trifluoromethyl-3a,4,5,6,7,8-hexahydro-3H-cycloheptapyrazol-2-yl)-2-(4-nitro-phenyl)-ethanone
1-[8-hydroxy-8-(trifluoromethyl)-9,10-diazabicyclo[5.3.0]dec-1(10)-en-9-yl]-2-(4-nitrophenyl)ethan-1-one
2-[(4-nitrophenyl)acetyl]-3-(trifluoromethyl)-2,3,3a,4,5,6,7,8-octahydrocyclohepta[c]pyrazol-3-ol

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

A1990/0083675 [DBID]
BAS 01003173 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 516.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 266.2±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 88.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.94
ACD/KOC (pH 5.5): 628.22
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.42
ACD/KOC (pH 7.4): 622.48
Polar Surface Area: 99 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 255.5±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-011  (Modified Grain method)
    Subcooled liquid VP: 1.3E-009 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):  0.6916
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -11.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3906
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3781  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6870  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4138
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7763
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6493 E-12 cm3/molecule-sec
      Half-Life =     0.683 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.815E+004
      Log Koc:  4.259 

 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 = 2.317 (BCF = 207.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.761E+009  hours   (2.817E+008 days)
    Half-Life from Model Lake : 7.375E+010  hours   (3.073E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000258        16.4         1000       
   Water     4.14            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.43            3.89e+004    0          
     Persistence Time: 8.03e+003 hr

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