ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-phenyl-1,3a,8,8a-tetrahydroindeno[2,1-c]pyrazole | C22H17ClN2

1-(4-Chlorophenyl)-3-phenyl-1,3a,8,8a-tetrahydroindeno[2,1-c]pyrazole

  • Molecular FormulaC22H17ClN2
  • Average mass344.837 Da
  • Monoisotopic mass344.108032 Da
  • ChemSpider ID4257297

More details:

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

1-(4-Chlorophenyl)-3-phenyl-1,3a,8,8a-tetrahydroindeno[2,1-c]pyrazole [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-phényl-1,3a,8,8a-tétrahydroindéno[2,1-c]pyrazole [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-phenyl-1,3a,8,8a-tetrahydroindeno[2,1-c]pyrazol [German] [ACD/IUPAC Name]
Indeno[2,1-c]pyrazole, 1-(4-chlorophenyl)-1,3a,8,8a-tetrahydro-3-phenyl- [ACD/Index Name]

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

AE-842/33004007 [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: 507.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.4±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8607.78
ACD/KOC (pH 5.5): 22696.80
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8762.03
ACD/KOC (pH 7.4): 23103.54
Polar Surface Area: 16 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 268.9±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-009  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  0.005847
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.462E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -5.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6384
   Biowin2 (Non-Linear Model)     :   0.2788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1028  (months      )
   Biowin4 (Primary Survey Model) :   3.0527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2538
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7523
 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):  4.4E-005 Pa (3.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  0.513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8692 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.851E+006
      Log Koc:  6.267 

 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 = 4.685 (BCF = 4.836e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7552  hours   (314.7 days)
    Half-Life from Model Lake : 8.254E+004  hours   (3439 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0611          9.55         1000       
   Water     1.46            1.44e+003    1000       
   Soil      34.1            2.88e+003    1000       
   Sediment  64.3            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement