ChemSpider 2D Image | 1-[2-(Adamantan-1-yl)ethyl]-1-pentyl-3-[3-(4-pyridinyl)propyl]urea | C26H41N3O

1-[2-(Adamantan-1-yl)ethyl]-1-pentyl-3-[3-(4-pyridinyl)propyl]urea

  • Molecular FormulaC26H41N3O
  • Average mass411.623 Da
  • Monoisotopic mass411.324951 Da
  • ChemSpider ID8334070

More details:

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

1-[2-(Adamantan-1-yl)ethyl]-1-pentyl-3-[3-(4-pyridinyl)propyl]harnstoff [German] [ACD/IUPAC Name]
1-[2-(Adamantan-1-yl)ethyl]-1-pentyl-3-[3-(4-pyridinyl)propyl]urea [ACD/IUPAC Name]
1-[2-(Adamantan-1-yl)éthyl]-1-pentyl-3-[3-(4-pyridinyl)propyl]urée [French] [ACD/IUPAC Name]
Urea, N-pentyl-N'-[3-(4-pyridinyl)propyl]-N-(2-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
SA-13353

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

Density: 1.1±0.1 g/cm3
Boiling Point: 596.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.5±25.4 °C
Index of Refraction: 1.548
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 17129.42
ACD/KOC (pH 5.5): 24636.26
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 70953.46
ACD/KOC (pH 7.4): 102048.30
Polar Surface Area: 45 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 387.5±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-011  (Modified Grain method)
    Subcooled liquid VP: 5.25E-009 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):  0.04447
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012631 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 :   4.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.494E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -9.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3762
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0867  (months      )
   Biowin4 (Primary Survey Model) :   3.2822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0503
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1517
 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):  7E-007 Pa (5.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  1.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4755 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.322E+007
      Log Koc:  7.121 

 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 = 3.169 (BCF = 1477)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+008  hours   (1.146E+007 days)
    Half-Life from Model Lake :     3E+009  hours   (1.25E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0023          5.77         1000       
   Water     1.28            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement