ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-3-(5-chloro-2-methoxyphenyl)urea | C16H15ClN2O4

1-(1,3-Benzodioxol-5-ylmethyl)-3-(5-chloro-2-methoxyphenyl)urea

  • Molecular FormulaC16H15ClN2O4
  • Average mass334.754 Da
  • Monoisotopic mass334.072021 Da
  • ChemSpider ID1652911

More details:

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

1-(1,3-Benzodioxol-5-ylmethyl)-3-(5-chlor-2-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-3-(5-chloro-2-methoxyphenyl)urea [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-3-(5-chloro-2-méthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methoxyphenyl)- [ACD/Index Name]
[(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)amino]-N-(5-chloro-2-methoxyphenyl)carboxamide
1-Benzo[1,3]dioxol-5-ylmethyl-3-(5-chloro-2-methoxy-phenyl)-urea
MFCD05991729
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methoxyphenyl)urea

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

ZINC02858708 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 480.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 244.1±28.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 225.19
    ACD/KOC (pH 5.5): 1680.95
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 225.17
    ACD/KOC (pH 7.4): 1680.85
    Polar Surface Area: 69 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 239.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-007 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):  85.97
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.659E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -10.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1571
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1773  (months      )
   Biowin4 (Primary Survey Model) :   3.2571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0333
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5831
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  3.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.3919 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.217 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.93
      Log Koc:  1.341 

 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 = 1.058 (BCF = 11.42)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.669E+009  hours   (1.529E+008 days)
    Half-Life from Model Lake : 4.002E+010  hours   (1.668E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.97e-005       0.649        1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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