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ChemSpider 2D Image | 5,5-Dimethyl-3-(4-nitrophenyl)-3,4,5,10-tetrahydropyrazolo[4,3-a]carbazole | C21H18N4O2

5,5-Dimethyl-3-(4-nitrophenyl)-3,4,5,10-tetrahydropyrazolo[4,3-a]carbazole

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID910863

More details:






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

5,5-Dimethyl-3-(4-nitrophenyl)-3,4,5,10-tetrahydropyrazolo[4,3-a]carbazol [German] [ACD/IUPAC Name]
5,5-Dimethyl-3-(4-nitrophenyl)-3,4,5,10-tetrahydropyrazolo[4,3-a]carbazole [ACD/IUPAC Name]
5,5-Diméthyl-3-(4-nitrophényl)-3,4,5,10-tétrahydropyrazolo[4,3-a]carbazole [French] [ACD/IUPAC Name]
Pyrazolo[4,3-a]carbazole, 3,4,5,10-tetrahydro-5,5-dimethyl-3-(4-nitrophenyl)- [ACD/Index Name]
376385-71-6 [RN]
5,5-dimethyl-3-(4-nitrophenyl)-4,10-dihydropyrazolo[4,3-a]carbazole

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

CBDivE_003950 [DBID]
ZINC00752174 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 592.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 312.0±27.3 °C
Index of Refraction: 1.728
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4389.79
ACD/KOC (pH 5.5): 14087.94
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4390.02
ACD/KOC (pH 7.4): 14088.67
Polar Surface Area: 79 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 257.1±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-020  (Modified Grain method)
    Subcooled liquid VP: 4.16E-017 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):  0.9151
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -23.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4472
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1179  (months      )
   Biowin4 (Primary Survey Model) :   3.1072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2797
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0757
 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):  5.55E-015 Pa (4.16E-017 mm Hg)
  Log Koa (Koawin est  ): 26.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E+008 
       Octanol/air (Koa) model:  4.52E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.4019 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.662 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.881E+005
      Log Koc:  5.769 

 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 = 1.702 (BCF = 50.31)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.343E+021  hours   (2.643E+020 days)
    Half-Life from Model Lake : 6.919E+022  hours   (2.883E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       4.55e-008       0.922        1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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