ChemSpider 2D Image | 1-[3-Cyano-1-(4-methoxybenzyl)-4,5-dimethyl-1H-pyrrol-2-yl]-3-(3-methylphenyl)urea | C23H24N4O2

1-[3-Cyano-1-(4-methoxybenzyl)-4,5-dimethyl-1H-pyrrol-2-yl]-3-(3-methylphenyl)urea

  • Molecular FormulaC23H24N4O2
  • Average mass388.462 Da
  • Monoisotopic mass388.189911 Da
  • ChemSpider ID1219054

More details:

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

1-[3-Cyan-1-(4-methoxybenzyl)-4,5-dimethyl-1H-pyrrol-2-yl]-3-(3-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[3-Cyano-1-(4-methoxybenzyl)-4,5-dimethyl-1H-pyrrol-2-yl]-3-(3-methylphenyl)urea [ACD/IUPAC Name]
1-[3-Cyano-1-(4-méthoxybenzyl)-4,5-diméthyl-1H-pyrrol-2-yl]-3-(3-méthylphényl)urée [French] [ACD/IUPAC Name]
Urea, N-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1H-pyrrol-2-yl]-N'-(3-methylphenyl)- [ACD/Index Name]
1-(3-cyano-4,5-dimethyl-1-p-anisyl-pyrrol-2-yl)-3-(m-tolyl)urea
3-{3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1H-pyrrol-2-yl}-1-(3-methylphenyl)urea
866017-65-4 [RN]
MFCD04125411 [MDL number]
N-[3-cyano-1-(4-methoxybenzyl)-4,5-dimethyl-1H-pyrrol-2-yl]-N'-(3-methylphenyl)urea

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

MLS000541514 [DBID]
SMR000126372 [DBID]
ZINC01389887 [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: 514.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.6±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2148.86
    ACD/KOC (pH 5.5): 8448.72
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2148.82
    ACD/KOC (pH 7.4): 8448.58
    Polar Surface Area: 79 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 42.5±7.0 dyne/cm
    Molar Volume: 334.4±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  0.01693
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036373 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 :   2.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.404E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -13.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1655
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9756  (months      )
   Biowin4 (Primary Survey Model) :   3.0936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0418
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9516
 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):  5.85E-008 Pa (4.39E-010 mm Hg)
  Log Koa (Koawin est  ): 19.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.3 
       Octanol/air (Koa) model:  2.06E+007 
   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 = 202.1716 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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    :  9.151E+004
      Log Koc:  4.961 

 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 = 3.866 (BCF = 7339)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.653E+012  hours   (1.939E+011 days)
    Half-Life from Model Lake : 5.076E+013  hours   (2.115E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       2.2e-006        1.27         1000       
   Water     2.57            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

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