ChemSpider 2D Image | [1-(adamantan-1-yl)ethyl]urea | C13H22N2O

[1-(adamantan-1-yl)ethyl]urea

  • Molecular FormulaC13H22N2O
  • Average mass222.327 Da
  • Monoisotopic mass222.173218 Da
  • ChemSpider ID2113218

More details:

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

[1-(adamantan-1-yl)ethyl]urea
1-[1-(Adamantan-1-yl)ethyl]harnstoff [German] [ACD/IUPAC Name]
1-[1-(Adamantan-1-yl)ethyl]urea [ACD/IUPAC Name]
1-[1-(Adamantan-1-yl)éthyl]urée [French] [ACD/IUPAC Name]
Urea, N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
1-(1-(Adamantan-1-yl)ethyl)urea
1-(1-adamantyl)ethylurea
1-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]urea
378764-67-1 [RN]
CS-14294
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_008949 [DBID]
MLS000060973 [DBID]
SMR000069201 [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: 333.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 155.7±20.4 °C
    Index of Refraction: 1.558
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 57.11
    ACD/KOC (pH 5.5): 629.63
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 57.11
    ACD/KOC (pH 7.4): 629.62
    Polar Surface Area: 55 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 195.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  114.7
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.24 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 :   1.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.458E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -7.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4578
   Biowin2 (Non-Linear Model)     :   0.1334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2237
   Biowin6 (MITI Non-Linear Model):   0.0729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3453
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 10.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2592 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4011
      Log Koc:  3.603 

 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 = 1.522 (BCF = 33.29)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.632E+005  hours   (2.347E+004 days)
    Half-Life from Model Lake : 6.144E+006  hours   (2.56E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0117          8.21         1000       
   Water     13.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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