ChemSpider 2D Image | 1-(1-Amino-7-isoquinolinyl)-3-methyl-N-(2'-sulfamoyl-4-biphenylyl)-1H-pyrazole-5-carboxamide | C26H22N6O3S

1-(1-Amino-7-isoquinolinyl)-3-methyl-N-(2'-sulfamoyl-4-biphenylyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC26H22N6O3S
  • Average mass498.556 Da
  • Monoisotopic mass498.147400 Da
  • ChemSpider ID8067776

More details:

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

1-(1-Amino-7-isochinolinyl)-3-methyl-N-(2'-sulfamoyl-4-biphenylyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-(1-Amino-7-isoquinoléinyl)-3-méthyl-N-(2'-sulfamoyl-4-biphénylyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1-(1-Amino-7-isoquinolinyl)-3-methyl-N-(2'-sulfamoyl-4-biphenylyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-(1-amino-7-isoquinolyl)-N-(2'-(aminosulfonyl)-1,1'-biphenyl-4-yl)-3-methyl-1H-pyrazole-5-carboxamide
1-(1-aminoisoquinolin-7-yl)-3-methyl-N-(2'-sulfamoylbiphenyl-4-yl)-1H-pyrazole-5-carboxamide
1H-Pyrazole-5-carboxamide, 1-(1-amino-7-isoquinolinyl)-N-[2'-(aminosulfonyl)[1,1'-biphenyl]-4-yl]-3-methyl- [ACD/Index Name]
1-(1-aminoisoquinolin-7-yl)-3-methyl-N-{2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1H-pyrazole-5-carboxamide
2-(1-Amino-isoquinolin-7-yl)-5-methyl-2H-pyrazole-3-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide
218297-83-7 [RN]
SQ-311

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 137.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 5.34
ACD/KOC (pH 5.5): 57.31
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 54.78
ACD/KOC (pH 7.4): 588.40
Polar Surface Area: 154 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 64.1±7.0 dyne/cm
Molar Volume: 343.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  807.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-020  (Modified Grain method)
    Subcooled liquid VP: 2.03E-016 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):  0.4721
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.516E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -25.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.0624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8334  (months      )
   Biowin4 (Primary Survey Model) :   3.1570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6456
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7174
 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):  2.71E-014 Pa (2.03E-016 mm Hg)
  Log Koa (Koawin est  ): 29.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+008 
       Octanol/air (Koa) model:  3.61E+016 
   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 = 139.4013 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 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    :  8.476E+005
      Log Koc:  5.928 

 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 = 2.176 (BCF = 150.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+024  hours   (5.966E+022 days)
    Half-Life from Model Lake : 1.562E+025  hours   (6.508E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       6.02e-011       1.84         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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