ChemSpider 2D Image | tert-butyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate | C15H23NO4

tert-butyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC15H23NO4
  • Average mass281.347 Da
  • Monoisotopic mass281.162720 Da
  • ChemSpider ID257436

More details:

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

1H-Pyrrole-3-propanoic acid, 5-[(1,1-dimethylethoxy)carbonyl]-2,4-dimethyl-, methyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
4-(3-Méthoxy-3-oxopropyl)-3,5-diméthyl-1H-pyrrole-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
60024-89-7 [RN]
TERT-BUTYL 4-(2-METHOXYCARBONYLETHYL)-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLATE
tert-butyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
6047-91-2 [RN]
Methyl 2,4-dimethyl-5-(t-butoxycarbonyl)-3-pyrrolepropionate
METHYL 2,4-DIMETHYL-5-(TERT-BUTOXYCARBONYL)-3-PYRROLEPROPIONATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC157292 [DBID]
ZINC00174186 [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: 392.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.1±27.9 °C
    Index of Refraction: 1.507
    Molar Refractivity: 76.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 441.58
    ACD/KOC (pH 5.5): 2721.49
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 441.93
    ACD/KOC (pH 7.4): 2723.63
    Polar Surface Area: 68 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 257.1±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  9.878
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.285E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9420
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7085
   Biowin6 (MITI Non-Linear Model):   0.6663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3121
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 11.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.0581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.2690 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  745.4
      Log Koc:  2.872 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.956E-002  L/mol-sec
  Kb Half-Life at pH 8:      80.576  days   
  Kb Half-Life at pH 7:       2.206  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.187 (BCF = 153.9)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+006  hours   (7.043E+004 days)
    Half-Life from Model Lake : 1.844E+007  hours   (7.683E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.004           1.4          1000       
   Water     11.7            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.53            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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