ChemSpider 2D Image | Benzyl 5-(acetoxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate | C20H23NO6

Benzyl 5-(acetoxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC20H23NO6
  • Average mass373.400 Da
  • Monoisotopic mass373.152527 Da
  • ChemSpider ID490281

More details:






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

1H-Pyrrole-3-propanoic acid, 2-[(acetyloxy)methyl]-4-methyl-5-[(phenylmethoxy)carbonyl]-, methyl ester [ACD/Index Name]
5-(Acétoxyméthyl)-4-(3-méthoxy-3-oxopropyl)-3-méthyl-1H-pyrrole-2-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 5-(acetoxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Benzyl-5-(acetoxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
Pyrrole-2-carboxylic acid, 5-acetoxymethyl-4-(3-methoxy-3-oxopropyl)-3-methyl-, benzyl ester
5-Acetoxymethyl-4-(2-methoxycarbonyl-ethyl)-3-methyl-1H-pyrrole-2-carboxylic acid benzyl ester
benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
methyl 3-{2-(acetyloxymethyl)-4-methyl-5-[benzyloxycarbonyl]pyrrol-3-yl}propanoate

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

A1940/0081561 [DBID]
ZINC01062045 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.4±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.97
ACD/KOC (pH 5.5): 1700.88
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.10
ACD/KOC (pH 7.4): 1701.80
Polar Surface Area: 95 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 304.7±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-009  (Modified Grain method)
    Subcooled liquid VP: 2.72E-007 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):  3.504
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -11.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3297
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8637  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5982
   Biowin6 (MITI Non-Linear Model):   0.5217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4513
 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):  3.63E-005 Pa (2.72E-007 mm Hg)
  Log Koa (Koawin est  ): 15.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0827 
       Octanol/air (Koa) model:  550 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.9944 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.486E+004
      Log Koc:  4.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.017  days   
  Kb Half-Life at pH 7:     130.171  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.100 (BCF = 125.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+010  hours   (9.883E+008 days)
    Half-Life from Model Lake : 2.587E+011  hours   (1.078E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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-006        2.52         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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