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ChemSpider 2D Image | 5-[(4-Aminocyclohexyl)amino]-7-{[4-(dimethylsulfamoyl)phenyl]amino}-3-isopropyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium | C23H34N7O2S

5-[(4-Aminocyclohexyl)amino]-7-{[4-(dimethylsulfamoyl)phenyl]amino}-3-isopropyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium

  • Molecular FormulaC23H34N7O2S
  • Average mass472.626 Da
  • Monoisotopic mass472.248932 Da
  • ChemSpider ID571208

  • Charge - Charge

More details:

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

1H-Pyrazolo[1,5-a]pyrimidin-8-ium, 5-[(4-aminocyclohexyl)amino]-7-[[4-[(dimethylamino)sulfonyl]phenyl]amino]-3-(1-methylethyl)- [ACD/Index Name]
5-[(4-Aminocyclohexyl)amino]-7-{[4-(dimethylsulfamoyl)phenyl]amino}-3-isopropyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium [ACD/IUPAC Name]
5-[(4-Aminocyclohexyl)amino]-7-{[4-(dimethylsulfamoyl)phenyl]amino}-3-isopropyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium [German] [ACD/IUPAC Name]
5-[(4-Aminocyclohexyl)amino]-7-{[4-(diméthylsulfamoyl)phényl]amino}-3-isopropyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium [French] [ACD/IUPAC Name]
CT9

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 129 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-014  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  37.06
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4258.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.956E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -20.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2640
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8366  (months      )
   Biowin4 (Primary Survey Model) :   2.9253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8280
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9156
 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):  2.03E-009 Pa (1.52E-011 mm Hg)
  Log Koa (Koawin est  ): 23.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+003 
       Octanol/air (Koa) model:  2.49E+010 
   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 = 317.3807 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.265 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    :  2774
      Log Koc:  3.443 

 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 = 1.532 (BCF = 34.02)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.657E+018  hours   (2.774E+017 days)
    Half-Life from Model Lake : 7.262E+019  hours   (3.026E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.1e-010        0.809        1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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