ChemSpider 2D Image | 1-Adamantan-1-yl-3-(4-methylbenzyl)urea | C19H26N2O

1-Adamantan-1-yl-3-(4-methylbenzyl)urea

  • Molecular FormulaC19H26N2O
  • Average mass298.422 Da
  • Monoisotopic mass298.204498 Da
  • ChemSpider ID4406440

More details:

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

1-Adamantan-1-yl-3-(4-methylbenzyl)harnstoff [German] [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(4-methylbenzyl)urea [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(4-méthylbenzyl)urée [French] [ACD/IUPAC Name]
Urea, N-[(4-methylphenyl)methyl]-N'-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-3-[(4-methylphenyl)methyl]urea
1-(4-methylbenzyl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea
1-Adamantan-1-yl-3-(4-methyl-benzyl)-urea
495376-13-1 [RN]
6305-31-3 [RN]
N-(1-adamantyl)-N'-(4-methylbenzyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000702225 [DBID]
SMR000227424 [DBID]
ZINC05698719 [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: 503.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 178.9±24.7 °C
Index of Refraction: 1.592
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1050.83
ACD/KOC (pH 5.5): 5063.06
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1050.82
ACD/KOC (pH 7.4): 5063.02
Polar Surface Area: 41 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 260.7±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-006 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):  1.218
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92007 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 :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4762
   Biowin2 (Non-Linear Model)     :   0.0851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0663
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8607
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 12.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4755 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.464E+004
      Log Koc:  4.392 

 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 = 2.918 (BCF = 827.6)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.88E+006  hours   (2.45E+005 days)
    Half-Life from Model Lake : 6.415E+007  hours   (2.673E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.00197         8.16         1000       
   Water     9.43            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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