ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide | C22H30N2O4S

2-(Adamantan-1-yl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide

  • Molecular FormulaC22H30N2O4S
  • Average mass418.550 Da
  • Monoisotopic mass418.192627 Da
  • ChemSpider ID2231838

More details:

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

2-(Adamantan-1-yl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-[4-(4-morpholinylsulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]acetamide
2-Adamantan-1-yl-N-[4-(morpholine-4-sulfonyl)-phenyl]-acetamide
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-[4-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
2-(1-adamantyl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
2-(1-adamantyl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide
2-(1-adamantyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]acetamide
2-(adamantan-1-yl)-N-[4-(morpholine-4-sulfonyl)phenyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3610/0153035 [DBID]
AO-080/43378459 [DBID]
BAS 08312710 [DBID]
ZINC04501859 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 110.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 363.39
    ACD/KOC (pH 5.5): 2367.68
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 363.39
    ACD/KOC (pH 7.4): 2367.68
    Polar Surface Area: 84 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 319.1±3.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-013  (Modified Grain method)
    Subcooled liquid VP: 1.82E-010 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):  0.8572
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.926E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2271
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9992  (months      )
   Biowin4 (Primary Survey Model) :   3.2861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0205
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7608
 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):  2.43E-008 Pa (1.82E-010 mm Hg)
  Log Koa (Koawin est  ): 16.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  2.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.6438 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.053E+004
      Log Koc:  4.023 

 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 = 2.399 (BCF = 250.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.141E+010  hours   (2.142E+009 days)
    Half-Life from Model Lake : 5.608E+011  hours   (2.337E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000889        2.63         1000       
   Water     8.51            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.75            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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