ChemSpider 2D Image | Dimethyl 5-{2,5-dimethyl-3-[(phenylsulfanyl)acetyl]-1H-pyrrol-1-yl}isophthalate | C24H23NO5S

Dimethyl 5-{2,5-dimethyl-3-[(phenylsulfanyl)acetyl]-1H-pyrrol-1-yl}isophthalate

  • Molecular FormulaC24H23NO5S
  • Average mass437.508 Da
  • Monoisotopic mass437.129700 Da
  • ChemSpider ID998006

More details:

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

1,3-Benzenedicarboxylic acid, 5-[2,5-dimethyl-3-[2-(phenylthio)acetyl]-1H-pyrrol-1-yl]-, dimethyl ester [ACD/Index Name]
5-{2,5-Diméthyl-3-[2-(phénylsulfanyl)acétyl]-1H-pyrrol-1-yl}isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-{2,5-dimethyl-3-[(phenylsulfanyl)acetyl]-1H-pyrrol-1-yl}isophthalate [ACD/IUPAC Name]
Dimethyl-5-{2,5-dimethyl-3-[(phenylsulfanyl)acetyl]-1H-pyrrol-1-yl}isophthalat [German] [ACD/IUPAC Name]
356569-07-8 [RN]
dimethyl 5-(2,5-dimethyl-3-(2-(phenylthio)acetyl)-1H-pyrrol-1-yl)isophthalate
methyl 3-[2,5-dimethyl-3-(2-phenylthioacetyl)pyrrolyl]-5-(methoxycarbonyl)benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 618.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 328.0±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4552.48
ACD/KOC (pH 5.5): 14459.96
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4552.48
ACD/KOC (pH 7.4): 14459.96
Polar Surface Area: 100 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 359.8±7.0 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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-009 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):  0.1289
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -15.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1319
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4229
   Biowin6 (MITI Non-Linear Model):   0.0984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7295
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 20.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  6.58E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.2866 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.505E+004
      Log Koc:  4.654 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.901E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.650  days   
  Kb Half-Life at pH 7:     276.495  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.194 (BCF = 156.4)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+014  hours   (7.887E+012 days)
    Half-Life from Model Lake : 2.065E+015  hours   (8.604E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       1.7e-008        1.53         1000       
   Water     8.82            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  14.5            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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