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Search term: MF = 'C_{20}H_{29}NO_{2}S'
ChemSpider 2D Image | N-(Adamantan-1-ylmethyl)-4-isopropylbenzenesulfonamide | C20H29NO2S

N-(Adamantan-1-ylmethyl)-4-isopropylbenzenesulfonamide

  • Molecular FormulaC20H29NO2S
  • Average mass347.515 Da
  • Monoisotopic mass347.191895 Da
  • ChemSpider ID3734659

More details:

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

Benzenesulfonamide, 4-(1-methylethyl)-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)- [ACD/Index Name]
Benzenesulfonamide, N-(adamantan-1-yl)methyl-4-isopropyl-
N-(Adamantan-1-ylmethyl)-4-isopropylbenzenesulfonamide [ACD/IUPAC Name]
N-(Adamantan-1-ylméthyl)-4-isopropylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(Adamantan-1-ylmethyl)-4-isopropylbenzolsulfonamid [German] [ACD/IUPAC Name]
(adamantanylmethyl){[4-(methylethyl)phenyl]sulfonyl}amine
4-(propan-2-yl)-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)benzenesulfonamide
N-Adamantan-1-ylmethyl-4-isopropyl-benzenesulfonamide

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

A2938/0123688 [DBID]
ZINC04580646 [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: 466.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.8±26.8 °C
Index of Refraction: 1.565
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4089.40
ACD/KOC (pH 5.5): 13391.19
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4089.15
ACD/KOC (pH 7.4): 13390.39
Polar Surface Area: 55 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 300.3±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.19E-007 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):  0.06471
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -3.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4528
   Biowin2 (Non-Linear Model)     :   0.0443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1442  (months      )
   Biowin4 (Primary Survey Model) :   3.1244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0251
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6961
 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):  9.59E-005 Pa (7.19E-007 mm Hg)
  Log Koa (Koawin est  ): 9.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.00162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2561 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.316E+005
      Log Koc:  5.635 

 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 = 3.805 (BCF = 6378)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      416.9  hours   (17.37 days)
    Half-Life from Model Lake :       4704  hours   (196 days)

 Removal In Wastewater Treatment:
    Total removal:              91.40  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.076           7.72         1000       
   Water     3.42            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 3.73e+003 hr

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