ChemSpider 2D Image | 1-Adamantan-1-yl-3-(1,3-benzodioxol-5-ylmethyl)urea | C19H24N2O3

1-Adamantan-1-yl-3-(1,3-benzodioxol-5-ylmethyl)urea

  • Molecular FormulaC19H24N2O3
  • Average mass328.405 Da
  • Monoisotopic mass328.178680 Da
  • ChemSpider ID2158109

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

1-Adamantan-1-yl-3-(1,3-benzodioxol-5-ylmethyl)harnstoff [German] [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(1,3-benzodioxol-5-ylmethyl)urea [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(1,3-benzodioxol-5-ylméthyl)urée [French] [ACD/IUPAC Name]
Urea, N-(1,3-benzodioxol-5-ylmethyl)-N'-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea
1-(1-ADAMANTYL)-3-(1,3-BENZODIOXOL-5-YLMETHYL)UREA
1-(1-adamantyl)-3-piperonyl-urea
1-(adamantan-1-yl)-3-[(2H-1,3-benzodioxol-5-yl)methyl]urea
1-Adamantan-1-yl-3-benzo[1,3]dioxol-5-ylmethyl-urea
351162-26-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02101685 [DBID]
BIM-0043347.P001 [DBID]
CBMicro_043412 [DBID]
EU-0006822 [DBID]
ZINC04365291 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 547.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.0±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.62
    ACD/KOC (pH 5.5): 1429.79
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.62
    ACD/KOC (pH 7.4): 1429.78
    Polar Surface Area: 60 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 253.6±5.0 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) =  2.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  461.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.2E-009  (Modified Grain method)
        Subcooled liquid VP: 2.55E-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):  32.08
           log Kow used: 2.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  108.44 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 :   2.91E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.657E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.83  (KowWin est)
      Log Kaw used:  -8.925  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.755
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2875
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2440  (months      )
       Biowin4 (Primary Survey Model) :   3.2010  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0491
       Biowin6 (MITI Non-Linear Model):   0.0068
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9290
     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):  3.4E-005 Pa (2.55E-007 mm Hg)
      Log Koa (Koawin est  ): 11.755
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0882 
           Octanol/air (Koa) model:  0.14 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.761 
           Mackay model           :  0.876 
           Octanol/air (Koa) model:  0.918 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 298.9135 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.764 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): 0.819 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  164.5
          Log Koc:  2.216 
    
     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 = 1.478 (BCF = 30.04)
           log Kow used: 2.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.646E+007  hours   (1.519E+006 days)
        Half-Life from Model Lake : 3.978E+008  hours   (1.657E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.48  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.37  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       0.000808        0.66         1000       
       Water     11.9            1.44e+003    1000       
       Soil      87.9            2.88e+003    1000       
       Sediment  0.201           1.3e+004     0          
         Persistence Time: 2.52e+003 hr
    
    
    
    
                        

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