ChemSpider 2D Image | Tripamide | C16H20ClN3O3S

Tripamide

  • Molecular FormulaC16H20ClN3O3S
  • Average mass369.866 Da
  • Monoisotopic mass369.091400 Da
  • ChemSpider ID4445396
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

4936
73803-48-2 [RN]
Benzamide, 3-(aminosulfonyl)-4-chloro-N-[(3aR,4R,7S,7aS)-octahydro-4,7-methano-2H-isoindol-2-yl]- [ACD/Index Name]
G36A0E9CVT
N-[(1R,2R,6S,7S)-4-Azatricyclo[5.2.1.02,6]dec-4-yl]-4-chlor-3-sulfamoylbenzamid [German] [ACD/IUPAC Name]
N-[(1R,2R,6S,7S)-4-Azatricyclo[5.2.1.02,6]dec-4-yl]-4-chloro-3-sulfamoylbenzamide [ACD/IUPAC Name]
N-[(1R,2R,6S,7S)-4-Azatricyclo[5.2.1.02,6]déc-4-yl]-4-chloro-3-sulfamoylbenzamide [French] [ACD/IUPAC Name]
Tripamide [Wiki]
4-Chloro-N-((3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindol-2(3H)-yl)-3-sulfamoylbenzamide
MFCD00865860 [MDL number]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.65
ACD/KOC (pH 5.5): 332.13
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.07
ACD/KOC (pH 7.4): 338.08
Polar Surface Area: 101 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 244.8±5.0 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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  24.03
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1010.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -13.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3890
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1752  (months      )
   Biowin4 (Primary Survey Model) :   3.1488  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5820
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2947
 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):  2.24E-007 Pa (1.68E-009 mm Hg)
  Log Koa (Koawin est  ): 14.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.4 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7451 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.981E+004
      Log Koc:  4.297 

 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 = 0.418 (BCF = 2.617)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.994E+011  hours   (2.914E+010 days)
    Half-Life from Model Lake :  7.63E+012  hours   (3.179E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.24e-005       9.25         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form