ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-3-[2-(3-isopropenylphenyl)-2-propanyl]urea | C21H24N2O3

1-(1,3-Benzodioxol-5-ylmethyl)-3-[2-(3-isopropenylphenyl)-2-propanyl]urea

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID1016715

More details:

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

1-(1,3-Benzodioxol-5-ylmethyl)-3-[2-(3-isopropenylphenyl)-2-propanyl]harnstoff [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-3-[2-(3-isopropenylphenyl)-2-propanyl]urea [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-3-[2-(3-isopropénylphényl)-2-propanyl]urée [French] [ACD/IUPAC Name]
Urea, N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl]- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
1-(1,3-Benzodioxol-5-ylmethyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
333444-10-3 [RN]
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-(3-isopropenylphenyl)-1-methylethyl]urea

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

ZINC00975950 [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: 566.8±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.6±27.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 971.16
    ACD/KOC (pH 5.5): 4785.24
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 971.15
    ACD/KOC (pH 7.4): 4785.19
    Polar Surface Area: 60 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 305.1±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-010  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  0.2282
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064966 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 :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6596
   Biowin2 (Non-Linear Model)     :   0.6851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0920  (months      )
   Biowin4 (Primary Survey Model) :   3.3401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1569
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3232
 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):  6.36E-006 Pa (4.77E-008 mm Hg)
  Log Koa (Koawin est  ): 17.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  4.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1475 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.399E+004
      Log Koc:  4.732 

 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 = 3.284 (BCF = 1924)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.816E+010  hours   (2.423E+009 days)
    Half-Life from Model Lake : 6.344E+011  hours   (2.643E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       1.83e-006       1.08         1000       
   Water     5.46            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.73e+003 hr

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