ChemSpider 2D Image | 2-[4-(Adamantan-1-yl)phenoxy]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamide | C23H31NO4S

2-[4-(Adamantan-1-yl)phenoxy]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamide

  • Molecular FormulaC23H31NO4S
  • Average mass417.561 Da
  • Monoisotopic mass417.197388 Da
  • ChemSpider ID3984934

More details:

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

2-[4-(Adamantan-1-yl)phenoxy]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamid [German] [ACD/IUPAC Name]
2-[4-(Adamantan-1-yl)phenoxy]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamide [ACD/IUPAC Name]
2-[4-(Adamantan-1-yl)phénoxy]-N-(1,1-dioxydotétrahydro-3-thiophényl)-N-méthylacétamide [French] [ACD/IUPAC Name]
Acetamide, N-methyl-N-(tetrahydro-1,1-dioxido-3-thienyl)-2-(4-tricyclo[3.3.1.13,7]dec-1-ylphenoxy)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 639.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.5±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.90
ACD/KOC (pH 5.5): 1096.06
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.90
ACD/KOC (pH 7.4): 1096.06
Polar Surface Area: 72 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 323.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-011  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  4.163
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.5734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9520  (months      )
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1694
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2456
 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):  4.92E-007 Pa (3.69E-009 mm Hg)
  Log Koa (Koawin est  ): 14.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1 
       Octanol/air (Koa) model:  77.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0125 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.877E+005
      Log Koc:  5.273 

 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 = 1.786 (BCF = 61.12)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.064E+009  hours   (3.777E+008 days)
    Half-Life from Model Lake : 9.888E+010  hours   (4.12E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000237        3.02         1000       
   Water     9.85            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.431           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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