ChemSpider 2D Image | N,4-Bis(2-methyl-2-propanyl)benzenesulfonamide | C14H23NO2S

N,4-Bis(2-methyl-2-propanyl)benzenesulfonamide

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID758441

More details:






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

Benzenesulfonamide, N,4-bis(1,1-dimethylethyl)- [ACD/Index Name]
N,4-Bis(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N,4-Bis(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N,4-Bis(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
416883-95-9 [RN]
AC1LHSMT
AGN-PC-0JXAYE
AKOS003837286
AP-263/10203059
MCULE-8607745225
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00433551 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 357.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.3±25.9 °C
Index of Refraction: 1.507
Molar Refractivity: 76.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 600.92
ACD/KOC (pH 5.5): 3393.76
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 600.92
ACD/KOC (pH 7.4): 3393.72
Polar Surface Area: 55 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 256.3±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-006  (Modified Grain method)
    Subcooled liquid VP: 7.62E-005 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):  5.715
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.466E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -3.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2514
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1796  (months      )
   Biowin4 (Primary Survey Model) :   3.1522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0812
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6915
 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):  0.0102 Pa (7.62E-005 mm Hg)
  Log Koa (Koawin est  ): 7.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  1.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9221 E-12 cm3/molecule-sec
      Half-Life =     5.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6443
      Log Koc:  3.809 

 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 = 2.463 (BCF = 290.5)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      173.3  hours   (7.22 days)
    Half-Life from Model Lake :       2028  hours   (84.5 days)

 Removal In Wastewater Treatment:
    Total removal:              35.49  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.93  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            134          1000       
   Water     12.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  4.93            1.3e+004     0          
     Persistence Time: 1.77e+003 hr




                    

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