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Search term: MF = 'C_{16}H_{24}N_{2}O_{3}S_{2}'
ChemSpider 2D Image | N-[(1,1-Dioxidotetrahydro-3-thiophenyl)carbamothioyl]-1-adamantanecarboxamide | C16H24N2O3S2

N-[(1,1-Dioxidotetrahydro-3-thiophenyl)carbamothioyl]-1-adamantanecarboxamide

  • Molecular FormulaC16H24N2O3S2
  • Average mass356.503 Da
  • Monoisotopic mass356.122833 Da
  • ChemSpider ID3816874

More details:

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

N-[(1,1-Dioxidotetrahydro-3-thiophenyl)carbamothioyl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[(1,1-Dioxidotetrahydro-3-thiophenyl)carbamothioyl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[(1,1-Dioxydotétrahydro-3-thiophényl)carbamothioyl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[[(tetrahydro-1,1-dioxido-3-thienyl)amino]thioxomethyl]- [ACD/Index Name]
380343-27-1 [RN]
AC1NDI26
AGN-PC-0LEEIB
AKOS001027637
MolPort-002-803-753
N-(1-adamantylcarbonyl)-N'-(1,1-dioxidotetrahydro-3-thienyl)thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40703832 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.629
    Molar Refractivity: 91.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.26
    ACD/KOC (pH 5.5): 98.22
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.25
    ACD/KOC (pH 7.4): 98.00
    Polar Surface Area: 116 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 256.8±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-011  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  200.7
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.835E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -11.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8142
   Biowin2 (Non-Linear Model)     :   0.8328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0908  (months      )
   Biowin4 (Primary Survey Model) :   3.5908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1997
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5562
 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):  7.13E-007 Pa (5.35E-009 mm Hg)
  Log Koa (Koawin est  ): 13.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21 
       Octanol/air (Koa) model:  3.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.8540 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2262
      Log Koc:  3.354 

 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 = 0.608 (BCF = 4.051)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+010  hours   (5.673E+008 days)
    Half-Life from Model Lake : 1.485E+011  hours   (6.188E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000168        2.02         1000       
   Water     30.1            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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