ChemSpider 2D Image | ibipinabant | C23H20Cl2N4O2S

ibipinabant

  • Molecular FormulaC23H20Cl2N4O2S
  • Average mass487.401 Da
  • Monoisotopic mass486.068390 Da
  • ChemSpider ID8002487

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-3-(4-Chlorophenyl)-N-[(4-chlorophenyl)sulfonyl]-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide [ACD/IUPAC Name]
(4S)-3-(4-Chlorophényl)-N-[(4-chlorophényl)sulfonyl]-N'-méthyl-4-phényl-4,5-dihydro-1H-pyrazole-1-carboximidamide [French] [ACD/IUPAC Name]
(4S)-3-(4-Chlorphenyl)-N-[(4-chlorphenyl)sulfonyl]-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazol-1-carboximidamid [German] [ACD/IUPAC Name]
1H-pyrazole-1-carboximidamide, 3-(4-chlorophenyl)-N-[(4-chlorophenyl)sulfonyl]-4,5-dihydro-N'-methyl-4-phenyl-, (4S)-
1H-Pyrazole-1-carboximidamide, 3-(4-chlorophenyl)-N'-[(4-chlorophenyl)sulfonyl]-4,5-dihydro-N-methyl-4-phenyl-, (4S)- [ACD/Index Name]
464213-10-3 [RN]
ibipinabant [INN] [USAN] [Wiki]
ibipinabant [French] [INN]
ibipinabant [Spanish] [INN]
ibipinabantum [Latin] [INN]
More...

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

8992 [DBID]
BMS-646256 [DBID]
SLV-319 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.7±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1089.64
ACD/KOC (pH 5.5): 5196.22
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1089.64
ACD/KOC (pH 7.4): 5196.22
Polar Surface Area: 83 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 351.4±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-013  (Modified Grain method)
    Subcooled liquid VP: 5.47E-011 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):  0.00193
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.685E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -11.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3334
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6560  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6083
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2718
 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):  7.29E-009 Pa (5.47E-011 mm Hg)
  Log Koa (Koawin est  ): 18.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  411 
       Octanol/air (Koa) model:  3.24E+005 
   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 =  15.4169 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.325 Hrs
   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    :  3.333E+007
      Log Koc:  7.523 

 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 = 4.394 (BCF = 2.479e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.672E+010  hours   (6.967E+008 days)
    Half-Life from Model Lake : 1.824E+011  hours   (7.601E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.00202         16.7         1000       
   Water     0.763           4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  44.8            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

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