ChemSpider 2D Image | N-[3-(4-Isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]dibenzo[b,d]furan-2-sulfonamide | C27H29NO5S

N-[3-(4-Isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]dibenzo[b,d]furan-2-sulfonamide

  • Molecular FormulaC27H29NO5S
  • Average mass479.588 Da
  • Monoisotopic mass479.176636 Da
  • ChemSpider ID2918766

More details:






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

2-Dibenzofuransulfonamide, N-[3-[5,5-dimethyl-4-(1-methylethyl)-1,3-dioxan-2-yl]phenyl]- [ACD/Index Name]
N-[3-(4-Isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]dibenzo[b,d]furan-2-sulfonamid [German] [ACD/IUPAC Name]
N-[3-(4-Isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]dibenzo[b,d]furan-2-sulfonamide [ACD/IUPAC Name]
N-[3-(4-Isopropyl-5,5-diméthyl-1,3-dioxan-2-yl)phényl]dibenzo[b,d]furane-2-sulfonamide [French] [ACD/IUPAC Name]
{3-[5,5-dimethyl-4-(methylethyl)(1,3-dioxan-2-yl)]phenyl}(dibenzo[b,d]furan-2-ylsulfonyl)amine
633287-57-7 [RN]
c27h29no5s
MFCD03821482
N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]dibenzofuran-2-sulfonamide
N-{3-[5,5-dimethyl-4-(propan-2-yl)-1,3-dioxan-2-yl]phenyl}dibenzo[b,d]furan-2-sulfonamide

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

A3287/0139911 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.8±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14831.69
ACD/KOC (pH 5.5): 33621.16
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 10229.69
ACD/KOC (pH 7.4): 23189.13
Polar Surface Area: 86 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 383.4±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-014  (Modified Grain method)
    Subcooled liquid VP: 4.05E-011 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):  0.0001394
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.418E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -9.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2275
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8517  (months      )
   Biowin4 (Primary Survey Model) :   3.0600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3851
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4160
 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):  5.4E-009 Pa (4.05E-011 mm Hg)
  Log Koa (Koawin est  ): 16.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  556 
       Octanol/air (Koa) model:  9.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.5384 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.965E+004
      Log Koc:  4.998 

 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 = 4.467 (BCF = 2.934e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+008  hours   (1.644E+007 days)
    Half-Life from Model Lake : 4.304E+009  hours   (1.793E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.0165          1.83         1000       
   Water     1.71            1.44e+003    1000       
   Soil      33.1            2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 4.61e+003 hr




                    

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