ChemSpider 2D Image | 2-[(2-Fluoro-5-nitrophenyl)amino]-2-oxoethyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate | C17H18FN3O6

2-[(2-Fluoro-5-nitrophenyl)amino]-2-oxoethyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC17H18FN3O6
  • Average mass379.340 Da
  • Monoisotopic mass379.117950 Da
  • ChemSpider ID1971960

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-, 2-[(2-fluoro-5-nitrophenyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[(2-Fluor-5-nitrophenyl)amino]-2-oxoethyl-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
2-[(2-Fluoro-5-nitrophenyl)amino]-2-oxoethyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
4-[(1R)-1-Hydroxyéthyl]-3,5-diméthyl-1H-pyrrole-2-carboxylate de 2-[(2-fluoro-5-nitrophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC03544267 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 653.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 349.0±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.79
ACD/KOC (pH 5.5): 356.28
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.81
ACD/KOC (pH 7.4): 356.56
Polar Surface Area: 137 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 262.8±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-012 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):  20.09
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1602.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -18.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1043
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8806  (months      )
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1925
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6916
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 20.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  1.03E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5961 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.1
      Log Koc:  2.281 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.381 (BCF = 2.407)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+017  hours   (4.569E+015 days)
    Half-Life from Model Lake : 1.196E+018  hours   (4.984E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       8.67e-008       2.46         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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