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Search term: MF = 'C_{20}H_{28}N_{2}O'
ChemSpider 2D Image | 1-Adamantan-1-yl-3-(3-phenylpropyl)urea | C20H28N2O

1-Adamantan-1-yl-3-(3-phenylpropyl)urea

  • Molecular FormulaC20H28N2O
  • Average mass312.449 Da
  • Monoisotopic mass312.220154 Da
  • ChemSpider ID2254915

More details:

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

1-Adamantan-1-yl-3-(3-phenylpropyl)harnstoff [German] [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(3-phenylpropyl)urea [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(3-phénylpropyl)urée [French] [ACD/IUPAC Name]
Urea, N-(3-phenylpropyl)-N'-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-3-(3-phenylpropyl)urea
1-(3-phenylpropyl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea
1-Adamantan-1-yl-3-(3-phenyl-propyl)-urea
501004-04-2 [RN]
N-1-adamantyl-N'-(3-phenylpropyl)urea

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

ZINC04741282 [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: 511.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 175.2±21.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 92.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1282.30
    ACD/KOC (pH 5.5): 5838.46
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1282.30
    ACD/KOC (pH 7.4): 5838.44
    Polar Surface Area: 41 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 47.5±5.0 dyne/cm
    Molar Volume: 277.4±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.46E-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):  0.4287
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27233 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 :   2.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -7.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5976
   Biowin2 (Non-Linear Model)     :   0.3154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2437  (months      )
   Biowin4 (Primary Survey Model) :   3.1799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0901
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4287
 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):  9.95E-005 Pa (7.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  2.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4256 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.176E+004
      Log Koc:  4.714 

 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 = 3.253 (BCF = 1789)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.763E+006  hours   (1.568E+005 days)
    Half-Life from Model Lake : 4.106E+007  hours   (1.711E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00248         7.68         1000       
   Water     5.67            1.44e+003    1000       
   Soil      71.4            2.88e+003    1000       
   Sediment  22.9            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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