ChemSpider 2D Image | 2-Amino-4-[(1S,2R,4S)-bicyclo[2.2.1]hept-2-ylamino]-N-(isopropylcarbamoyl)-5-pyrimidinesulfonamide | C15H24N6O3S

2-Amino-4-[(1S,2R,4S)-bicyclo[2.2.1]hept-2-ylamino]-N-(isopropylcarbamoyl)-5-pyrimidinesulfonamide

  • Molecular FormulaC15H24N6O3S
  • Average mass368.454 Da
  • Monoisotopic mass368.163055 Da
  • ChemSpider ID8039772

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Amino-4-[(1S,2R,4S)-bicyclo[2.2.1]hept-2-ylamino]-N-(isopropylcarbamoyl)-5-pyrimidinesulfonamide [ACD/IUPAC Name]
2-Amino-4-[(1S,2R,4S)-bicyclo[2.2.1]hept-2-ylamino]-N-(isopropylcarbamoyl)-5-pyrimidinesulfonamide [French] [ACD/IUPAC Name]
2-Amino-4-[(1S,2R,4S)-bicyclo[2.2.1]hept-2-ylamino]-N-(isopropylcarbamoyl)-5-pyrimidinsulfonamid [German] [ACD/IUPAC Name]
5-Pyrimidinesulfonamide, 2-amino-4-[(1S,2R,4S)-bicyclo[2.2.1]hept-2-ylamino]-N-[[(1-methylethyl)amino]carbonyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 13.30
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.68
Polar Surface Area: 147 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 265.3±3.0 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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-012  (Modified Grain method)
    Subcooled liquid VP: 6.99E-010 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):  710.2
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -14.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1046
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1150  (months      )
   Biowin4 (Primary Survey Model) :   3.0994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6248
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5017
 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):  9.32E-008 Pa (6.99E-010 mm Hg)
  Log Koa (Koawin est  ): 15.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.2 
       Octanol/air (Koa) model:  578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1390 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.760 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    :  227.2
      Log Koc:  2.356 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+013  hours   (4.833E+011 days)
    Half-Life from Model Lake : 1.265E+014  hours   (5.272E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.12e-006       7.52         1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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