ChemSpider 2D Image | MFCD00010681 | C18H21NO4

MFCD00010681

  • Molecular FormulaC18H21NO4
  • Average mass315.364 Da
  • Monoisotopic mass315.147064 Da
  • ChemSpider ID571519

More details:

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

1H-Pyrrole-3-propanoic acid, 2,4-dimethyl-5-[(phenylmethoxy)carbonyl]-, methyl ester [ACD/Index Name]
20303-31-5 [RN]
4-(3-Méthoxy-3-oxopropyl)-3,5-diméthyl-1H-pyrrole-2-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Benzyl-4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
METHYL 5-(BENZYLOXYCARBONYL)-2,4-DIMETHYL-3-PYRROLEPROPIONATE
MFCD00010681
[20303-31-5] [RN]
4-(2-Methoxycarbonyl-ethyl)-3,5-dimethyl-1H-pyrrol
4-(2-Methoxycarbonyl-ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid benzyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

288950_ALDRICH [DBID]
BAS 00338051 [DBID]
CCRIS 4693 [DBID]
MLS000071468 [DBID]
SMR000037041 [DBID]
UPCMLD-DP155:001 [DBID]
ZINC00056663 [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: 468.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1237.45
ACD/KOC (pH 5.5): 5690.28
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1238.41
ACD/KOC (pH 7.4): 5694.69
Polar Surface Area: 68 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 268.2±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-007  (Modified Grain method)
    Subcooled liquid VP: 4.5E-006 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):  3.173
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.891E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -9.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2379
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5238
   Biowin6 (MITI Non-Linear Model):   0.4325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0054
 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):  0.0006 Pa (4.5E-006 mm Hg)
  Log Koa (Koawin est  ): 13.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.005 
       Octanol/air (Koa) model:  3.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2628 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7367
      Log Koc:  3.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.116E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.912  days   
  Kb Half-Life at pH 7:       1.038  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.453 (BCF = 284.1)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.199E+007  hours   (2.166E+006 days)
    Half-Life from Model Lake : 5.671E+008  hours   (2.363E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000173        2.44         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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