ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-1-adamantanecarboxamide | C16H25NO3S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-1-adamantanecarboxamide

  • Molecular FormulaC16H25NO3S
  • Average mass311.440 Da
  • Monoisotopic mass311.155518 Da
  • ChemSpider ID2148880

More details:

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

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-méthyl-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-methyl-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
(3r,5r,7r)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyladamantane-1-carboxamide
314768-63-3 [RN]
5870-31-5 [RN]
ADAMANTANE-1-CARBOXYLIC ACID (1,1-DIOXO-TETRAHYDRO-THIOPHEN-3-YL)-METHYL-AMIDE
F0734-0025
MFCD02052072
More...

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

BIM-0036822.P001 [DBID]
CBMicro_036925 [DBID]
EU-0072680 [DBID]
MLS000108731 [DBID]
SMR000104684 [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: 522.8±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 270.0±27.1 °C
Index of Refraction: 1.579
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.74
ACD/KOC (pH 5.5): 164.24
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.74
ACD/KOC (pH 7.4): 164.24
Polar Surface Area: 63 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 243.0±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.87E-006 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):  619.8
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  861.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.233E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -9.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6255
   Biowin2 (Non-Linear Model)     :   0.3904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2446  (months      )
   Biowin4 (Primary Survey Model) :   3.4504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0679
 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):  0.000249 Pa (1.87E-006 mm Hg)
  Log Koa (Koawin est  ): 11.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.303 
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  0.772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1439 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6555
      Log Koc:  3.817 

 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 = 0.409 (BCF = 2.564)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.649E+008  hours   (1.104E+007 days)
    Half-Life from Model Lake :  2.89E+009  hours   (1.204E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.74e-005       4            1000       
   Water     35.9            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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