ChemSpider 2D Image | rimeporide | C11H15N3O5S2

rimeporide

  • Molecular FormulaC11H15N3O5S2
  • Average mass333.384 Da
  • Monoisotopic mass333.045319 Da
  • ChemSpider ID7975252

More details:

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

187870-78-6 [RN]
Benzamide, N-(diaminomethylene)-2-methyl-4,5-bis(methylsulfonyl)- [ACD/Index Name]
EMD87580
EMD-87580
N-(2-methyl-4,5-bis(methylsulfonyl)benzoyl)guanidine
N-(Aminoiminomethyl)-2-methyl-4,5-bis(methylsulfonyl)benzamide
N-(Diaminomethylen)-2-methyl-4,5-bis(methylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-(Diaminomethylene)-2-methyl-4,5-bis(methylsulfonyl)benzamide [ACD/IUPAC Name]
N-(Diaminométhylène)-2-méthyl-4,5-bis(méthylsulfonyl)benzamide [French] [ACD/IUPAC Name]
N-[2-methyl-4,5-bis(methylsulfonyl)-benzoyl]-guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8525 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 705.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.3±3.0 kJ/mol
    Flash Point: 380.7±35.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.25
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.94
    ACD/LogD (pH 7.4): -0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.11
    Polar Surface Area: 167 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 62.4±7.0 dyne/cm
    Molar Volume: 214.8±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) =  -2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-011  (Modified Grain method)
    Subcooled liquid VP: 6.05E-009 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):  5.842e+005
       log Kow used: -2.20 (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 :   8.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.296E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.20  (KowWin est)
  Log Kaw used:  -19.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6435
   Biowin2 (Non-Linear Model)     :   0.2408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2209
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1143
 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):  8.07E-007 Pa (6.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72 
       Octanol/air (Koa) model:  4.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4697 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2240
      Log Koc:  3.350 

 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: -2.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+018  hours   (5.016E+016 days)
    Half-Life from Model Lake : 1.313E+019  hours   (5.472E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.72e-012       5.77         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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