ChemSpider 2D Image | N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-methylbenzenesulfonamide | C18H26N2O4S

N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID31034

More details:






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

Benzenesulfonamide, N-[[(3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)amino]carbonyl]-4-methyl- [ACD/Index Name]
N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[(3-Hydroxy-4,7,7-triméthylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
1-((1R)-2-endo-Hydroxy-3-endo-bornyl)-3-(p-tolylsulfonyl)urea
Benzenesulfonamide, N-(((3-hydroxy-4,7,7-trimethylbicyclo(2.2.1)hept-2-yl)amino)carbonyl)-4-methyl-, (1S-(endo, endo))-
Benzenesulfonamide, N-[[(3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)amino]carbonyl]-4-methyl-, [1S-(endo,endo)]-
endo, endo-1-[(1R)-(2-Hydroxy-3-bornyl)]-3-(p-tolylsulfonyl)urea
endo,endo-1-(2-Hydroxy-3-bornyl)-3-(p-tolylsulfonyl)urea
endo,endo-1-[(1R)-(2-Hydroxy-3-bornyl)]-3-(p-tolylsulfonyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2821299 [DBID]
D02427 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 9.55
ACD/KOC (pH 5.5): 97.57
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.90
Polar Surface Area: 104 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 280.2±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-013  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  17.15
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.792E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -12.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4186
   Biowin2 (Non-Linear Model)     :   0.0190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0502  (months      )
   Biowin4 (Primary Survey Model) :   3.0730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0706
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8135
 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):  3.81E-009 Pa (2.86E-011 mm Hg)
  Log Koa (Koawin est  ): 15.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  787 
       Octanol/air (Koa) model:  462 
   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 =  21.4295 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.989 Hrs
   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    :  370
      Log Koc:  2.568 

 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 = 1.516 (BCF = 32.82)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+011  hours   (4.741E+009 days)
    Half-Life from Model Lake : 1.241E+012  hours   (5.172E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00232         12           1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.216           1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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