ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide | C21H27NOS

2-(Adamantan-1-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide

  • Molecular FormulaC21H27NOS
  • Average mass341.510 Da
  • Monoisotopic mass341.181335 Da
  • ChemSpider ID3972032

More details:

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

2-(Adamantan-1-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(3,4-dihydro-2H-thiochromén-4-yl)acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.2±27.3 °C
Index of Refraction: 1.628
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5241.24
ACD/KOC (pH 5.5): 15994.25
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5241.25
ACD/KOC (pH 7.4): 15994.25
Polar Surface Area: 54 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 281.2±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-010  (Modified Grain method)
    Subcooled liquid VP: 5.11E-008 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):  0.1469
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -8.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6112
   Biowin2 (Non-Linear Model)     :   0.2947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1781  (months      )
   Biowin4 (Primary Survey Model) :   3.4070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1581
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2304
 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):  6.81E-006 Pa (5.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  36.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9547 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.015E+005
      Log Koc:  5.904 

 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 = 3.516 (BCF = 3283)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.195E+007  hours   (9.145E+005 days)
    Half-Life from Model Lake : 2.394E+008  hours   (9.976E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00365         4.21         1000       
   Water     4.21            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.15e+003 hr

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