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Search term: MF = 'C_{20}H_{29}NO_{2}S'
ChemSpider 2D Image | N-[1-(Adamantan-1-yl)butyl]benzenesulfonamide | C20H29NO2S

N-[1-(Adamantan-1-yl)butyl]benzenesulfonamide

  • Molecular FormulaC20H29NO2S
  • Average mass347.515 Da
  • Monoisotopic mass347.191895 Da
  • ChemSpider ID2527426

More details:

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

Benzenesulfonamide, N-(1-tricyclo[3.3.1.13,7]dec-1-ylbutyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)butyl]benzenesulfonamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)butyl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)butyl]benzolsulfonamid [German] [ACD/IUPAC Name]
(adamantanylbutyl)(phenylsulfonyl)amine
515859-67-3 [RN]
AC1MM01N
AGN-PC-0KRNQH
AKOS003302193
AKOS022165019
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40944016 [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: 472.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.5±24.0 °C
    Index of Refraction: 1.571
    Molar Refractivity: 97.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5171.16
    ACD/KOC (pH 5.5): 15840.85
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5170.83
    ACD/KOC (pH 7.4): 15839.84
    Polar Surface Area: 55 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 297.8±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  0.07227
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -3.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5263
   Biowin2 (Non-Linear Model)     :   0.1359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2411  (months      )
   Biowin4 (Primary Survey Model) :   3.1978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0088
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5523
 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):  9.57E-005 Pa (7.18E-007 mm Hg)
  Log Koa (Koawin est  ): 9.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.0857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7503 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.580 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    :  5.213E+005
      Log Koc:  5.717 

 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 = 3.761 (BCF = 5773)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      347.3  hours   (14.47 days)
    Half-Life from Model Lake :       3945  hours   (164.4 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0581          5.16         1000       
   Water     3.71            1.44e+003    1000       
   Soil      42.9            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

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