ChemSpider 2D Image | 1-(Adamantan-1-ylmethyl)-3-(1-hydroxy-2-methyl-2-propanyl)urea | C16H28N2O2

1-(Adamantan-1-ylmethyl)-3-(1-hydroxy-2-methyl-2-propanyl)urea

  • Molecular FormulaC16H28N2O2
  • Average mass280.406 Da
  • Monoisotopic mass280.215088 Da
  • ChemSpider ID2199619

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

1-(Adamantan-1-ylmethyl)-3-(1-hydroxy-2-methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
1-(Adamantan-1-ylmethyl)-3-(1-hydroxy-2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-(Adamantan-1-ylméthyl)-3-(1-hydroxy-2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
1-(Adamantan-1-ylmethyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
Urea, N-(2-hydroxy-1,1-dimethylethyl)-N'-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)- [ACD/Index Name]
1-((3r,5r,7r)-adamantan-1-ylmethyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
1-(1-adamantylmethyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
1-[(adamantan-1-yl)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
611196-41-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4466410/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04264120 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 472.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±6.0 kJ/mol
    Flash Point: 239.8±24.0 °C
    Index of Refraction: 1.542
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.54
    ACD/KOC (pH 5.5): 983.77
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.54
    ACD/KOC (pH 7.4): 983.76
    Polar Surface Area: 61 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 250.1±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  60.81
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  335.53 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 :   2.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-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:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4049
   Biowin2 (Non-Linear Model)     :   0.0355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4296
   Biowin6 (MITI Non-Linear Model):   0.1372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4085
 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):  9.83E-006 Pa (7.37E-008 mm Hg)
  Log Koa (Koawin est  ): 13.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5141 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  850.8
      Log Koc:  2.930 

 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 = 1.481 (BCF = 30.24)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.477E+009  hours   (1.865E+008 days)
    Half-Life from Model Lake : 4.884E+010  hours   (2.035E+009 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       2.6e-005        8.41         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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