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ChemSpider 2D Image | Heptyl 2-methyl-5-[(phenylsulfonyl)amino]naphtho[1,2-b]furan-3-carboxylate | C27H29NO5S

Heptyl 2-methyl-5-[(phenylsulfonyl)amino]naphtho[1,2-b]furan-3-carboxylate

  • Molecular FormulaC27H29NO5S
  • Average mass479.588 Da
  • Monoisotopic mass479.176636 Da
  • ChemSpider ID1855262

More details:






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

2-Méthyl-5-[(phénylsulfonyl)amino]naphto[1,2-b]furane-3-carboxylate d'heptyle [French] [ACD/IUPAC Name]
Heptyl 2-methyl-5-[(phenylsulfonyl)amino]naphtho[1,2-b]furan-3-carboxylate [ACD/IUPAC Name]
Heptyl-2-methyl-5-[(phenylsulfonyl)amino]naphtho[1,2-b]furan-3-carboxylat [German] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-3-carboxylic acid, 2-methyl-5-[(phenylsulfonyl)amino]-, heptyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.9±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 7.91
ACD/BCF (pH 5.5): 609733.50
ACD/KOC (pH 5.5): 480982.09
ACD/LogD (pH 7.4): 7.81
ACD/BCF (pH 7.4): 475850.66
ACD/KOC (pH 7.4): 375370.00
Polar Surface Area: 94 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 382.8±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.79  (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):  2.062e-005
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3812e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.630E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -8.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0496
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3413
 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  ): 16.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  3.33E+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 =  26.7285 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.802 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    :  1.397E+007
      Log Koc:  7.145 

 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 = 3.874 (BCF = 7489)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+007  hours   (6.198E+005 days)
    Half-Life from Model Lake : 1.623E+008  hours   (6.761E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0886          9.6          1000       
   Water     1.85            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  65.9            8.1e+003     0          
     Persistence Time: 3.35e+003 hr




                    

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