ChemSpider 2D Image | MFCD00111569 | C21H30N2O4

MFCD00111569

  • Molecular FormulaC21H30N2O4
  • Average mass374.474 Da
  • Monoisotopic mass374.220551 Da
  • ChemSpider ID199586

More details:

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

1H-Pyrrole-2-carboxylic acid, 5,5'-methylenebis[4-ethyl-3-methyl-, diethyl ester [ACD/Index Name]
5,5'-Méthylènebis(4-éthyl-3-méthyl-1H-pyrrole-2-carboxylate) de diéthyle [French] [ACD/IUPAC Name]
6305-93-7 [RN]
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-1H-pyrrole-2-carboxylate) [ACD/IUPAC Name]
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
Diethyl-5,5'-methylenbis(4-ethyl-3-methyl-1H-pyrrol-2-carboxylat) [German] [ACD/IUPAC Name]
MFCD00111569
6968-35-0 [RN]
bis-(3-ethyl-4-methyl-5-carbethoxy-2-pyrryl)-methane
Diethyl 5,5′-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
More...

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

379085_ALDRICH [DBID]
BAS 00674120 [DBID]
Maybridge1_001983 [DBID]
NSC22708 [DBID]
ZINC00820470 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9218.54
ACD/KOC (pH 5.5): 23907.19
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9290.04
ACD/KOC (pH 7.4): 24092.65
Polar Surface Area: 84 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 332.5±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  0.04494
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.864E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -10.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1910
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3018
   Biowin6 (MITI Non-Linear Model):   0.0984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1954
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 16.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  1.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.2516 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.208E+004
      Log Koc:  4.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.800 (BCF = 6304)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.358E+009  hours   (1.816E+008 days)
    Half-Life from Model Lake : 4.754E+010  hours   (1.981E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       5.66e-006       1.34         1000       
   Water     3.84            900          1000       
   Soil      51.6            1.8e+003     1000       
   Sediment  44.6            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement