ChemSpider 2D Image | 1-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-3-ethylurea | C21H26N4O

1-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-3-ethylurea

  • Molecular FormulaC21H26N4O
  • Average mass350.457 Da
  • Monoisotopic mass350.210663 Da
  • ChemSpider ID1225945

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

1-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-3-ethylharnstoff [German] [ACD/IUPAC Name]
1-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-3-ethylurea [ACD/IUPAC Name]
1-[(1'-Benzyl-4',5'-diméthyl-1'H-1,2'-bipyrrol-3'-yl)méthyl]-3-éthylurée [French] [ACD/IUPAC Name]
Urea, N-[[4',5'-dimethyl-1'-(phenylmethyl)[1,2'-bi-1H-pyrrol]-3'-yl]methyl]-N'-ethyl- [ACD/Index Name]
1-({1'-benzyl-4',5'-dimethyl-[1,2'-bipyrrol]-3'-yl}methyl)-3-ethylurea
1-({1'-benzyl-4',5'-dimethyl-1'H-[1,2'-bipyrrol]-3'-yl}methyl)-3-ethylurea
1-({1'-benzyl-4',5'-dimethyl-1'H-[1,2'-bipyrrole]-3'-yl}methyl)-3-ethylurea
478077-19-9 [RN]
MFCD02186362 [MDL number]
N-[((2-PYRROLO)-1-BENZYL-4,5-DIMETHYL-1H-PYRROL-3-YL)METHYL]-N'-ETHYLUREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_004148 [DBID]
CDS1_001604 [DBID]
DivK1c_002644 [DBID]
ZINC01398806 [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: 606.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.8±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 440.37
    ACD/KOC (pH 5.5): 2716.73
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 440.37
    ACD/KOC (pH 7.4): 2716.73
    Polar Surface Area: 51 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 310.7±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-011  (Modified Grain method)
    Subcooled liquid VP: 8.19E-009 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):  0.9546
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -15.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8181
   Biowin2 (Non-Linear Model)     :   0.7282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2352
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6164
 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):  1.09E-006 Pa (8.19E-009 mm Hg)
  Log Koa (Koawin est  ): 20.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  4.25E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.0321 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.444E+006
      Log Koc:  6.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.735 (BCF = 542.9)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.686E+014  hours   (1.119E+013 days)
    Half-Life from Model Lake : 2.931E+015  hours   (1.221E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       4.5e-009        1.22         1000       
   Water     10.1            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  6.92            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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