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ChemSpider 2D Image | Cariporide | C12H17N3O3S

Cariporide

  • Molecular FormulaC12H17N3O3S
  • Average mass283.347 Da
  • Monoisotopic mass283.099060 Da
  • ChemSpider ID133240

More details:



Featured data source



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

159138-80-4 [RN]
7395
7E3392891K
benzamide, N-(aminoiminomethyl)-4-(1-methylethyl)-3-(methylsulfonyl)-
Benzamide, N-(diaminomethylene)-4-(1-methylethyl)-3-(methylsulfonyl)- [ACD/Index Name]
CV2310560
N-(aminoiminomethyl)-4-(1-methylethyl)-3-(methylsulfonyl)-benzamide
N-(Diaminomethylen)-4-isopropyl-3-(methylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-(Diaminomethylene)-4-isopropyl-3-(methylsulfonyl)benzamide [ACD/IUPAC Name]
More...

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

HOE-642 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      ATPase inhibitor; Proton Pump inhibitor TargetMol T2238
    • Bio Activity:

      Ion Pumps/Transporters Tocris Bioscience 5358
      Membrane Transporter/Ion Channel TargetMol T2238
      Na+/H+ Exchanger Tocris Bioscience 5358
      NHE2 TargetMol T2238
      Selective Na+/H+ exchanger isoform 1 (NHE1) inhibitor (IC50 values are 0.05, 3 and 1000 ?M for NHE1, NHE3 and NHE2 respectively). Attenuates ischemia-induced cardiomyocyte apoptosis in vitro. Reduces cardiac arrhythmia in vivo. Also promotes apoptosis in cancer cells overexpressing NHE1. Orally active. Tocris Bioscience 5358
      Selective Na+/H+ exchanger isoform 1 (NHE1) inhibitor (IC50 values are 0.05, 3 and 1000 ?M for NHE1, NHE3 and NHE2 respectively). Attenuates ischemia-induced cardiomyocyte apoptosis in vitro. Reduces cardiac arrhythmia in vivo. Also promotes apoptosis in cancer cells overexpressing NHE1. Orally active. Tocris Bioscience 5358
      Selective Na+/H+ exchanger isoform 1 (NHE1) inhibitor (IC50 values are 0.05, 3 and 1000 muM for NHE1, NHE3 and NHE2 respectively). Attenuates ischemia-induced cardiomyocyte apoptosis in vitro. Reduces cardiac arrhythmia in vivo. Also promotes apoptosis in cancer cells overexpressing NHE1. Orally active. Tocris Bioscience 5358
      Selective NHE1 inhibitor; cardioprotective and antitumor Tocris Bioscience 5358
      Transporters Tocris Bioscience 5358

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 72.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.84
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.60
Polar Surface Area: 124 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 210.6±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.43E-007 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):  6.147e+004
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.429E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -15.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6673
   Biowin2 (Non-Linear Model)     :   0.3923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1147
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2297
 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):  7.24E-005 Pa (5.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2369 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9259
      Log Koc:  3.967 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+014  hours   (6.075E+012 days)
    Half-Life from Model Lake :  1.59E+015  hours   (6.627E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.89e-010       5.55         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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