ChemSpider 2D Image | 1-(2-Methoxyphenyl)-3-(3-methoxyphenyl)urea | C15H16N2O3

1-(2-Methoxyphenyl)-3-(3-methoxyphenyl)urea

  • Molecular FormulaC15H16N2O3
  • Average mass272.299 Da
  • Monoisotopic mass272.116089 Da
  • ChemSpider ID260537

More details:

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

1-(2-Methoxyphenyl)-3-(3-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-3-(3-methoxyphenyl)urea [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-3-(3-méthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-(2-methoxyphenyl)-N'-(3-methoxyphenyl)- [ACD/Index Name]
1-(2-Methoxy-phenyl)-3-(3-methoxy-phenyl)-urea
97146-54-8 [RN]
MFCD07075895
N-(2-methoxyphenyl)-N'-(3-methoxyphenyl)urea

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

NSC164420 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 336.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.5±23.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.94
    ACD/KOC (pH 5.5): 1420.23
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.94
    ACD/KOC (pH 7.4): 1420.19
    Polar Surface Area: 60 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 217.9±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.95E-006 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):  37.63
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55308 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 :   3.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.542E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -10.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8817
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3591
   Biowin6 (MITI Non-Linear Model):   0.1558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2695
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 13.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 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
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  643.3
      Log Koc:  2.808 

 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 = 1.710 (BCF = 51.31)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+009  hours   (1.035E+008 days)
    Half-Life from Model Lake : 2.709E+010  hours   (1.129E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       4.54e-006       1.27         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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