ChemSpider 2D Image | N-(4-Sulfamoylbenzyl)-1-adamantanecarboxamide | C18H24N2O3S

N-(4-Sulfamoylbenzyl)-1-adamantanecarboxamide

  • Molecular FormulaC18H24N2O3S
  • Average mass348.460 Da
  • Monoisotopic mass348.150757 Da
  • ChemSpider ID2930797

More details:

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

N-(4-Sulfamoylbenzyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(4-Sulfamoylbenzyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(4-Sulfamoylbenzyl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[[4-(aminosulfonyl)phenyl]methyl]- [ACD/Index Name]
Adamantane-1-carboxylic acid 4-sulfamoyl-benzylamide
N-(4-sulfamoylbenzyl)tricyclo[3.3.1.13,7]decane-1-carboxamide
N-[(4-sulfamoylphenyl)methyl]adamantane-1-carboxamide
N-[4-(aminosulfonyl)benzyl]-1-adamantanecarboxamide
tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[[4-(aminosulfonyl)phenyl]methyl]-

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

Enamine_003704 [DBID]
MLS000570035 [DBID]
SMR000150073 [DBID]
ZINC04983721 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.617
    Molar Refractivity: 92.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.96
    ACD/KOC (pH 5.5): 504.92
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.86
    ACD/KOC (pH 7.4): 503.79
    Polar Surface Area: 98 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 263.9±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-011  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  50.59
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -11.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.2746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1628  (months      )
   Biowin4 (Primary Survey Model) :   3.3970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0026
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0568
 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):  5.48E-007 Pa (4.11E-009 mm Hg)
  Log Koa (Koawin est  ): 13.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8758 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.564E+004
      Log Koc:  4.817 

 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 = 1.191 (BCF = 15.52)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.391E+009  hours   (2.663E+008 days)
    Half-Life from Model Lake : 6.972E+010  hours   (2.905E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.000325        6.6          1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


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