ChemSpider 2D Image | Ethyl 5-{[(4-bromophenyl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrole-3-carboxylate | C16H18BrN3O3

Ethyl 5-{[(4-bromophenyl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC16H18BrN3O3
  • Average mass380.236 Da
  • Monoisotopic mass379.053131 Da
  • ChemSpider ID1598385

More details:

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

1H-Pyrrole-3-carboxylic acid, 5-[[[(4-bromophenyl)amino]carbonyl]amino]-2,4-dimethyl-, ethyl ester [ACD/Index Name]
5-{[(4-Bromophényl)carbamoyl]amino}-2,4-diméthyl-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-{[(4-bromophenyl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-{[(4-bromphenyl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 5-(3-(4-bromophenyl)ureido)-2,4-dimethyl-1H-pyrrole-3-carboxylate

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

ZINC02685895 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 440.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.2±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1122.01
ACD/KOC (pH 5.5): 5306.25
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1122.01
ACD/KOC (pH 7.4): 5306.21
Polar Surface Area: 83 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 251.3±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-010  (Modified Grain method)
    Subcooled liquid VP: 2.02E-008 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):  1.125
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36145 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.494E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -13.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7397
   Biowin2 (Non-Linear Model)     :   0.7622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2134  (months      )
   Biowin4 (Primary Survey Model) :   3.2375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2570
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1709
 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):  2.69E-006 Pa (2.02E-008 mm Hg)
  Log Koa (Koawin est  ): 17.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  1.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9337 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2634
      Log Koc:  3.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.507 (BCF = 321.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+012  hours   (6.13E+010 days)
    Half-Life from Model Lake : 1.605E+013  hours   (6.687E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       2.25e-007       1.27         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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