ChemSpider 2D Image | Isopropyl 1-[2-(butylamino)-2-oxoethyl]-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,2-b]pyrrole-2-carboxylate | C22H26FN3O3

Isopropyl 1-[2-(butylamino)-2-oxoethyl]-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,2-b]pyrrole-2-carboxylate

  • Molecular FormulaC22H26FN3O3
  • Average mass399.458 Da
  • Monoisotopic mass399.195831 Da
  • ChemSpider ID2483000

More details:

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

1-[2-(Butylamino)-2-oxoéthyl]-4-(4-fluorophényl)-1,4-dihydropyrrolo[3,2-b]pyrrole-2-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 1-[2-(butylamino)-2-oxoethyl]-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,2-b]pyrrole-2-carboxylate [ACD/IUPAC Name]
Isopropyl-1-[2-(butylamino)-2-oxoethyl]-4-(4-fluorphenyl)-1,4-dihydropyrrolo[3,2-b]pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
Pyrrolo[3,2-b]pyrrole-2-carboxylic acid, 1-[2-(butylamino)-2-oxoethyl]-4-(4-fluorophenyl)-1,4-dihydro-, 1-methylethyl ester [ACD/Index Name]

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

ASN 10296516 [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: 527.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.9±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 109.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 692.93
ACD/KOC (pH 5.5): 3758.11
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 692.93
ACD/KOC (pH 7.4): 3758.10
Polar Surface Area: 65 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 41.8±7.0 dyne/cm
Molar Volume: 328.7±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-012  (Modified Grain method)
    Subcooled liquid VP: 8.66E-010 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):  0.2652
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.126E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -16.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2401
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9883  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2172
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8463
 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):  1.15E-007 Pa (8.66E-010 mm Hg)
  Log Koa (Koawin est  ): 21.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  2.88E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6405 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.895E+005
      Log Koc:  5.771 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.966 (BCF = 924.3)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.752E+014  hours   (4.063E+013 days)
    Half-Life from Model Lake : 1.064E+016  hours   (4.433E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       1.28e-008       4.97         1000       
   Water     9.18            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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