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Search term: MF = 'C_{25}H_{21}NO_{4}S'
ChemSpider 2D Image | 2-(2-Furylmethyl)-6,8-dimethyl-1-[4-(methylsulfanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C25H21NO4S

2-(2-Furylmethyl)-6,8-dimethyl-1-[4-(methylsulfanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC25H21NO4S
  • Average mass431.504 Da
  • Monoisotopic mass431.119141 Da
  • ChemSpider ID11997112

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 2-(2-furanylmethyl)-1,2-dihydro-6,8-dimethyl-1-[4-(methylthio)phenyl]- [ACD/Index Name]
2-(2-Furylmethyl)-6,8-dimethyl-1-[4-(methylsulfanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-(2-Furylmethyl)-6,8-dimethyl-1-[4-(methylsulfanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-(2-Furylméthyl)-6,8-diméthyl-1-[4-(méthylsulfanyl)phényl]-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
2-(furan-2-ylmethyl)-6,8-dimethyl-1-[4-(methylsulfanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
2-[(furan-2-yl)methyl]-6,8-dimethyl-1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
883676-40-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 664.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.4±31.5 °C
Index of Refraction: 1.689
Molar Refractivity: 119.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1380.73
ACD/KOC (pH 5.5): 6155.85
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1380.73
ACD/KOC (pH 7.4): 6155.85
Polar Surface Area: 85 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 313.0±5.0 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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-013  (Modified Grain method)
    Subcooled liquid VP: 7.72E-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):  0.1068
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0003
   Biowin2 (Non-Linear Model)     :   0.9257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9611  (months      )
   Biowin4 (Primary Survey Model) :   3.3484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0402
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6019
 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):  1.03E-008 Pa (7.72E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  291 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.0154 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.312E+005
      Log Koc:  5.635 

 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 = 3.142 (BCF = 1386)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.069E+009  hours   (4.454E+007 days)
    Half-Life from Model Lake : 1.166E+010  hours   (4.859E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0176          1.07         1000       
   Water     8.35            1.44e+003    1000       
   Soil      66.7            2.88e+003    1000       
   Sediment  24.9            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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