Found 260 results

Search term: MF = 'C_{27}H_{29}NO_{3}S'
ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-(8-methyl-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl)benzenesulfonamide | C27H29NO3S

4-(2-Methyl-2-propanyl)-N-(8-methyl-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl)benzenesulfonamide

  • Molecular FormulaC27H29NO3S
  • Average mass447.589 Da
  • Monoisotopic mass447.186829 Da
  • ChemSpider ID4250443

More details:

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

4-(2-Methyl-2-propanyl)-N-(8-methyl-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl)benzenesulfonamide [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(8-methyl-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(8-méthyl-7,8,9,10-tétrahydrobenzo[b]naphto[2,1-d]furan-5-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(7,8,9,10-tetrahydro-8-methylbenzo[b]naphtho[2,1-d]furan-5-yl)- [ACD/Index Name]
4-(tert-butyl)-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b]benzofuran-5-yl)benzenesulfonamide
494826-28-7 [RN]
4-tert-butyl-N-(8-methyl-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl)benzenesulfonamide
4-tert-butyl-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
4-tert-butyl-N-{13-methyl-17-oxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-8-yl}benzene-1-sulfonamide
AB00673694-01
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42425598 [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: 608.0±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.5±32.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 131.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 8.13
    ACD/LogD (pH 5.5): 7.23
    ACD/BCF (pH 5.5): 185303.56
    ACD/KOC (pH 5.5): 205225.16
    ACD/LogD (pH 7.4): 7.21
    ACD/BCF (pH 7.4): 174546.03
    ACD/KOC (pH 7.4): 193311.09
    Polar Surface Area: 68 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 363.1±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-012  (Modified Grain method)
    Subcooled liquid VP: 5.6E-010 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):  0.001872
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049234 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 :   3.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.582E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -5.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0032
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9893  (months      )
   Biowin4 (Primary Survey Model) :   3.0388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4052
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2312
 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):  7.47E-008 Pa (5.6E-010 mm Hg)
  Log Koa (Koawin est  ): 12.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.2 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0042 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   205.364990 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.036 Min
   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    :  9.693E+005
      Log Koc:  5.986 

 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 = 4.634 (BCF = 4.308e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.286E+004  hours   (1369 days)
    Half-Life from Model Lake : 3.586E+005  hours   (1.494E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00126         0.12         1000       
   Water     1.61            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

    Click to predict properties on the Chemicalize site


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