ChemSpider 2D Image | MFCD01826470 | C15H23NO3S

MFCD01826470

  • Molecular FormulaC15H23NO3S
  • Average mass297.413 Da
  • Monoisotopic mass297.139862 Da
  • ChemSpider ID2011715

More details:

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

ADAMANTANE-1-CARBOXYLIC ACID (1,1-DIOXO-TETRAHYDRO-THIOPHEN-3-YL)-AMIDE
MFCD01826470
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydrothiophen-3-yl)adamantane-1-carboxamide
N-(1,1-dioxotetrahydro-1H-1λ6-thiophen-3-yl)adamantane-1-carboxamide
N-(1,1-Dioxydotétrahydro-3-thiophényl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
302938-77-8 [RN]
AC1MBQNL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0023023.P001 [DBID]
CBMicro_022834 [DBID]
MLS000107160 [DBID]
SMR000111532 [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: 569.4±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.2±27.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 75.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.89
    ACD/KOC (pH 5.5): 108.46
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.89
    ACD/KOC (pH 7.4): 108.46
    Polar Surface Area: 72 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 52.7±5.0 dyne/cm
    Molar Volume: 227.9±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-009  (Modified Grain method)
    Subcooled liquid VP: 3.61E-007 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):  1134
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2556.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.219E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6322
   Biowin2 (Non-Linear Model)     :   0.4387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2489
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9883
 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):  4.81E-005 Pa (3.61E-007 mm Hg)
  Log Koa (Koawin est  ): 11.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  0.0573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0863 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5170
      Log Koc:  3.713 

 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 = 0.246 (BCF = 1.763)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.673E+008  hours   (2.364E+007 days)
    Half-Life from Model Lake : 6.188E+009  hours   (2.578E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       9.1e-005        4.75         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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