ChemSpider 2D Image | N-[(1R)-1-(Adamantan-2-yl)ethyl]-4-methylbenzenesulfonamide | C19H27NO2S

N-[(1R)-1-(Adamantan-2-yl)ethyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC19H27NO2S
  • Average mass333.488 Da
  • Monoisotopic mass333.176239 Da
  • ChemSpider ID652550

  • defined stereocentres - 1 of 6 defined stereocentres

More details:

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

Benzenesulfonamide, 4-methyl-N-[(1R)-1-tricyclo[3.3.1.13,7]dec-2-ylethyl]- [ACD/Index Name]
N-[(1R)-1-(Adamantan-2-yl)ethyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[(1R)-1-(Adamantan-2-yl)éthyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[(1R)-1-(Adamantan-2-yl)ethyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]

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

ZINC00189740 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 465.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.5±26.8 °C
Index of Refraction: 1.564
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 4015.74
ACD/KOC (pH 5.5): 13218.09
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 4015.54
ACD/KOC (pH 7.4): 13217.43
Polar Surface Area: 55 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 286.3±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.2214
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.115E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -4.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.2405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0951
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5656
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 9.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.000634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.0483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6989 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.546E+005
      Log Koc:  5.406 

 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 = 3.399 (BCF = 2505)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      541.9  hours   (22.58 days)
    Half-Life from Model Lake :       6064  hours   (252.7 days)

 Removal In Wastewater Treatment:
    Total removal:              85.55  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.122           5.27         1000       
   Water     8.48            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  38              8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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