ChemSpider 2D Image | NESS-0327 | C24H23Cl3N4O

NESS-0327

  • Molecular FormulaC24H23Cl3N4O
  • Average mass489.825 Da
  • Monoisotopic mass488.093750 Da
  • ChemSpider ID8611079

More details:






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

494844-07-4 [RN]
8-Chlor-1-(2,4-dichlorphenyl)-N-(1-piperidinyl)-1,4,5,6-tetrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
8-Chloro-1-(2,4-dichlorophenyl)-N-(1-piperidinyl)-1,4,5,6-tetrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide [ACD/IUPAC Name]
8-Chloro-1-(2,4-dichlorophényl)-N-(1-pipéridinyl)-1,4,5,6-tétrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
8-chloro-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-1,4,5,6-tetrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide
Benzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide, 8-chloro-1-(2,4-dichlorophenyl)-1,4,5,6-tetrahydro-N-1-piperidinyl- [ACD/Index Name]
NESS 0327
NESS-0327 [Wiki]
X1BQI2J97I
8-chloro-1-(2,4-dichloro-phenyl)-1,4,5,6-tetrahydro-1,2-diaza-benzo[e]azulene-3-carboxylic acid piperidin-1-ylamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19183.44
ACD/KOC (pH 5.5): 40426.94
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19278.73
ACD/KOC (pH 7.4): 40627.75
Polar Surface Area: 50 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 332.3±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-014  (Modified Grain method)
    Subcooled liquid VP: 8.16E-012 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):  0.001541
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45055 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.772E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -15.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0928
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6412  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9791
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4519
 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):  1.09E-009 Pa (8.16E-012 mm Hg)
  Log Koa (Koawin est  ): 21.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E+003 
       Octanol/air (Koa) model:  1.65E+009 
   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 = 179.8100 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.765830 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.998 Hrs
   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    :  1.733E+006
      Log Koc:  6.239 

 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 = 4.468 (BCF = 2.94e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.929E+013  hours   (2.887E+012 days)
    Half-Life from Model Lake : 7.559E+014  hours   (3.15E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       3.75e-006       0.833        1000       
   Water     0.726           4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  44.8            3.89e+004    0          
     Persistence Time: 1.45e+004 hr




                    

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