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Search term: PTGLSFPFOKKUSI (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Isopropyl 2-methyl-5-({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)naphtho[1,2-b]furan-3-carboxylate | C27H29NO5S

Isopropyl 2-methyl-5-({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)naphtho[1,2-b]furan-3-carboxylate

  • Molecular FormulaC27H29NO5S
  • Average mass479.588 Da
  • Monoisotopic mass479.176636 Da
  • ChemSpider ID1801355

More details:






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

2-Méthyl-5-({[4-(2-méthyl-2-propanyl)phényl]sulfonyl}amino)naphto[1,2-b]furane-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 2-methyl-5-({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)naphtho[1,2-b]furan-3-carboxylate [ACD/IUPAC Name]
Isopropyl-2-methyl-5-({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)naphtho[1,2-b]furan-3-carboxylat [German] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-3-carboxylic acid, 5-[[[4-(1,1-dimethylethyl)phenyl]sulfonyl]amino]-2-methyl-, 1-methylethyl ester [ACD/Index Name]
361179-37-5 [RN]
AC1M7757
AGN-PC-0KG1ZD
AKOS001630289
isopropyl 5-(4-(tert-butyl)phenylsulfonamido)-2-methylnaphtho[1,2-b]furan-3-carboxylate
isopropyl 5-{[(4-tert-butylphenyl)sulfonyl]amino}-2-methylnaphtho[1,2-b]furan-3-carboxylate
More...

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

AQ-390/40898006 [DBID]
EU-0073846 [DBID]
ZINC03296770 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.6±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 73271.71
ACD/KOC (pH 5.5): 105582.16
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 61202.20
ACD/KOC (pH 7.4): 88190.38
Polar Surface Area: 94 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 383.8±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  2.654e-005
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.639E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -8.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5641
   Biowin2 (Non-Linear Model)     :   0.2956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9926  (months      )
   Biowin4 (Primary Survey Model) :   3.1628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2365
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1206
 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):  6E-009 Pa (4.5E-011 mm Hg)
  Log Koa (Koawin est  ): 16.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  500 
       Octanol/air (Koa) model:  2.97E+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 =  44.8277 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.863 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    :  7.22E+006
      Log Koc:  6.859 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.050 (BCF = 1.123e+004)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.788E+007  hours   (7.451E+005 days)
    Half-Life from Model Lake : 1.951E+008  hours   (8.129E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0417          5.73         1000       
   Water     1.38            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.94e+003 hr




                    

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