ChemSpider 2D Image | 1-[1-(2,5-Dimethoxyphenyl)ethyl]-3-(2-methoxy-4-nitrophenyl)urea | C18H21N3O6

1-[1-(2,5-Dimethoxyphenyl)ethyl]-3-(2-methoxy-4-nitrophenyl)urea

  • Molecular FormulaC18H21N3O6
  • Average mass375.376 Da
  • Monoisotopic mass375.143036 Da
  • ChemSpider ID2229202

More details:

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

1-[1-(2,5-Dimethoxyphenyl)ethyl]-3-(2-methoxy-4-nitrophenyl)harnstoff [German] [ACD/IUPAC Name]
1-[1-(2,5-Dimethoxyphenyl)ethyl]-3-(2-methoxy-4-nitrophenyl)urea [ACD/IUPAC Name]
1-[1-(2,5-Diméthoxyphényl)éthyl]-3-(2-méthoxy-4-nitrophényl)urée [French] [ACD/IUPAC Name]
Urea, N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-(2-methoxy-4-nitrophenyl)- [ACD/Index Name]
1-[1-(2,5-Dimethoxy-phenyl)-ethyl]-3-(2-methoxy-4-nitro-phenyl)-urea
706769-91-7 [RN]
MFCD05990522
N-[(2,5-dimethoxyphenyl)ethyl][(2-methoxy-4-nitrophenyl)amino]carboxamide
N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-(2-methoxy-4-nitrophenyl)urea

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.8±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 268.26
    ACD/KOC (pH 5.5): 1905.29
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 268.23
    ACD/KOC (pH 7.4): 1905.14
    Polar Surface Area: 115 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 293.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 7.89E-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):  1.89
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15399 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 :   3.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -14.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6595
   Biowin2 (Non-Linear Model)     :   0.8715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0257  (months      )
   Biowin4 (Primary Survey Model) :   3.4291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0347
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2983
 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):  1.05E-006 Pa (7.89E-009 mm Hg)
  Log Koa (Koawin est  ): 18.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85 
       Octanol/air (Koa) model:  1.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3524 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5429
      Log Koc:  3.735 

 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 = 2.331 (BCF = 214.1)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.931E+013  hours   (1.221E+012 days)
    Half-Life from Model Lake : 3.198E+014  hours   (1.332E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       3.01e-008       4.25         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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