ChemSpider 2D Image | 1-Adamantan-1-yl-3-(1-benzyl-1H-pyrazol-4-yl)urea | C21H26N4O

1-Adamantan-1-yl-3-(1-benzyl-1H-pyrazol-4-yl)urea

  • Molecular FormulaC21H26N4O
  • Average mass350.457 Da
  • Monoisotopic mass350.210663 Da
  • ChemSpider ID4240982

More details:

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

1-Adamantan-1-yl-3-(1-benzyl-1H-pyrazol-4-yl)harnstoff [German] [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(1-benzyl-1H-pyrazol-4-yl)urea [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(1-benzyl-1H-pyrazol-4-yl)urée [French] [ACD/IUPAC Name]
Urea, N-[1-(phenylmethyl)-1H-pyrazol-4-yl]-N'-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-3-(1-benzylpyrazol-4-yl)urea
1-(1-adamantyl)-3-[1-(phenylmethyl)-4-pyrazolyl]urea
1-(1-benzyl-1H-pyrazol-4-yl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea
1-Adamantan-1-yl-3-(1-benzyl-1H-pyrazol-4-yl)-urea
492423-34-4 [RN]
N-(1-adamantyl)-N'-(1-benzyl-1H-pyrazol-4-yl)urea

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

MLS000537097 [DBID]
SMR000159772 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 522.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.6±27.9 °C
    Index of Refraction: 1.721
    Molar Refractivity: 101.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 472.59
    ACD/KOC (pH 5.5): 2856.85
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 473.00
    ACD/KOC (pH 7.4): 2859.34
    Polar Surface Area: 59 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 255.6±7.0 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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-010  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.7852
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34632 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 :   5.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -10.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5249
   Biowin2 (Non-Linear Model)     :   0.1310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2346  (months      )
   Biowin4 (Primary Survey Model) :   3.1935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1054
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5570
 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):  3.71E-006 Pa (2.78E-008 mm Hg)
  Log Koa (Koawin est  ): 15.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  380 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2425 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7360
      Log Koc:  3.867 

 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 = 2.811 (BCF = 647.4)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.913E+009  hours   (7.97E+007 days)
    Half-Life from Model Lake : 2.087E+010  hours   (8.695E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000114        1.16         1000       
   Water     7.55            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.57            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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