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Search term: ALDLVVSINMBQSI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Butyl 5-[(mesitylsulfonyl)amino]-2-methylnaphtho[1,2-b]furan-3-carboxylate | C27H29NO5S

Butyl 5-[(mesitylsulfonyl)amino]-2-methylnaphtho[1,2-b]furan-3-carboxylate

  • Molecular FormulaC27H29NO5S
  • Average mass479.588 Da
  • Monoisotopic mass479.176636 Da
  • ChemSpider ID4244790

More details:

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

5-[(Mésitylsulfonyl)amino]-2-méthylnaphto[1,2-b]furane-3-carboxylate de butyle [French] [ACD/IUPAC Name]
Butyl 5-[(mesitylsulfonyl)amino]-2-methylnaphtho[1,2-b]furan-3-carboxylate [ACD/IUPAC Name]
Butyl-5-[(mesitylsulfonyl)amino]-2-methylnaphtho[1,2-b]furan-3-carboxylat [German] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-3-carboxylic acid, 2-methyl-5-[[(2,4,6-trimethylphenyl)sulfonyl]amino]-, butyl ester [ACD/Index Name]
477487-96-0 [RN]
AC1NNFBY
AGN-PC-0LM2H7
AKOS001664268
ALDLVVSINMBQSI-UHFFFAOYSA-N
butyl 2-methyl-5-((2,4,6-trimethylphenyl)sulfonamido)naphtho[1,2-b]furan-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/41640470 [DBID]
ZINC08439236 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 634.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.7±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 135.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.67
    ACD/LogD (pH 5.5): 6.45
    ACD/BCF (pH 5.5): 47053.79
    ACD/KOC (pH 5.5): 76911.21
    ACD/LogD (pH 7.4): 6.39
    ACD/BCF (pH 7.4): 40939.50
    ACD/KOC (pH 7.4): 66917.19
    Polar Surface Area: 94 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 382.1±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) =  7.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  1.48e-005
       log Kow used: 7.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6647e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.85  (KowWin est)
  Log Kaw used:  -8.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0205
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0011
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4665
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 16.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  8.59E+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 =  29.8974 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.293 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    :  9.856E+006
      Log Koc:  6.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.643 (BCF = 4400)
       log Kow used: 7.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.59E+007  hours   (1.079E+006 days)
    Half-Life from Model Lake : 2.826E+008  hours   (1.177E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0825          8.59         1000       
   Water     1.84            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 3.34e+003 hr

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