ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2,4,6-triisopropylbenzenesulfonamide | C23H31NO4S

N-(1,3-Benzodioxol-5-ylmethyl)-2,4,6-triisopropylbenzenesulfonamide

  • Molecular FormulaC23H31NO4S
  • Average mass417.561 Da
  • Monoisotopic mass417.197388 Da
  • ChemSpider ID3869591

More details:

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

Benzenesulfonamide, N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-tris(1-methylethyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2,4,6-triisopropylbenzenesulfonamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2,4,6-triisopropylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2,4,6-triisopropylbenzolsulfonamid [German] [ACD/IUPAC Name]
(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl){[2,4,6-tris(methylethyl)phenyl]sulfonyl}amine
MFCD02603900
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
N-Benzo[1,3]dioxol-5-ylmethyl-2,4,6-triisopropyl-benzenesulfonamide

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

ZINC02727430 [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: 520.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.7±32.9 °C
Index of Refraction: 1.555
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9906.16
ACD/KOC (pH 5.5): 25226.52
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9902.31
ACD/KOC (pH 7.4): 25216.75
Polar Surface Area: 73 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 362.1±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  0.04016
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16171 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0180
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0345  (months      )
   Biowin4 (Primary Survey Model) :   3.0202  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4498
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9054
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 10.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  0.0227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.645 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.8522 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.119 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.211E+004
      Log Koc:  4.083 

 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 = 3.604 (BCF = 4014)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+004  hours   (484.1 days)
    Half-Life from Model Lake : 1.269E+005  hours   (5288 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.01            0.667        1000       
   Water     4.86            1.44e+003    1000       
   Soil      45.9            2.88e+003    1000       
   Sediment  49.2            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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