ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)urea | C17H18N2O6

1-(1,3-Benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)urea

  • Molecular FormulaC17H18N2O6
  • Average mass346.335 Da
  • Monoisotopic mass346.116486 Da
  • ChemSpider ID4969218

More details:

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

1-(1,3-Benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)urea [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-3-(3,4,5-triméthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-1,3-benzodioxol-5-yl-N'-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
(2H-benzo[3,4-d]1,3-dioxolan-5-ylamino)-N-(3,4,5-trimethoxyphenyl)carboxamide
1-Benzo[1,3]dioxol-5-yl-3-(3,4,5-trimethoxy-phenyl)-urea
894226-83-6 [RN]
MFCD07116415
N-1,3-benzodioxol-5-yl-N'-(3,4,5-trimethoxyphenyl)urea

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

ZINC06726310 [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: 398.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.8±27.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 91.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.06
    ACD/KOC (pH 5.5): 531.40
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.05
    ACD/KOC (pH 7.4): 531.26
    Polar Surface Area: 87 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 253.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-010  (Modified Grain method)
    Subcooled liquid VP: 3.49E-008 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):  44.05
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02699 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 :   2.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.859E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -14.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2422
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1432  (months      )
   Biowin4 (Primary Survey Model) :   3.7336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7200
   Biowin6 (MITI Non-Linear Model):   0.5090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8903
 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):  4.65E-006 Pa (3.49E-008 mm Hg)
  Log Koa (Koawin est  ): 17.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  7.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6766 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.237E+004
      Log Koc:  4.092 

 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 = 1.257 (BCF = 18.06)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.081E+013  hours   (1.7E+012 days)
    Half-Life from Model Lake : 4.452E+014  hours   (1.855E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       5.49e-009       1.25         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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