ChemSpider 2D Image | Ethyl 5-amino-1-((tert-butoxycarbonyl)amino)-4-cyano-2-methyl-1H-pyrrole-3-carboxylate | C14H20N4O4

Ethyl 5-amino-1-((tert-butoxycarbonyl)amino)-4-cyano-2-methyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC14H20N4O4
  • Average mass308.333 Da
  • Monoisotopic mass308.148468 Da
  • ChemSpider ID10025778

More details:

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

129378-20-7 [RN]
1H-Pyrrole-3-carboxylic acid, 5-amino-4-cyano-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, ethyl ester [ACD/Index Name]
5-Amino-4-cyano-2-méthyl-1-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-amino-1-((tert-butoxycarbonyl)amino)-4-cyano-2-methyl-1H-pyrrole-3-carboxylate
Ethyl 5-amino-4-cyano-2-methyl-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-4-cyan-2-methyl-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 5-amino-1-[(tert-butoxycarbonyl)amino]-4-cyano-2-methyl-1H-pyrrole-3-carboxylate
ETHYL 5-AMINO-1-[(TERT-BUTOXYCARBONYL)AMINO]-4-CYANO-2-METHYLPYRROLE-3-CARBOXYLATE
ethyl 5-amino-1-{[(tert-butoxy)carbonyl]amino}-4-cyano-2-methyl-1H-pyrrole-3-carboxylate
MFCD09040433 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.556
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.59
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.45
Polar Surface Area: 119 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 247.1±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-007  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  105.1
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.983E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7985
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1070  (months      )
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1692
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2682
 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):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 17.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  6.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2995 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.1
      Log Koc:  2.170 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.802E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.000  days   
  Kb Half-Life at pH 7:       5.777  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.881 (BCF = 7.608)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.608E+013  hours   (4.003E+012 days)
    Half-Life from Model Lake : 1.048E+015  hours   (4.367E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       9.79e-011       1.27         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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