ChemSpider 2D Image | 1-[1-(Adamantan-1-yl)ethyl]-3-(1-naphthyl)urea | C23H28N2O

1-[1-(Adamantan-1-yl)ethyl]-3-(1-naphthyl)urea

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID2838820

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

1-[1-(Adamantan-1-yl)ethyl]-3-(1-naphthyl)harnstoff [German] [ACD/IUPAC Name]
1-[1-(Adamantan-1-yl)ethyl]-3-(1-naphthyl)urea [ACD/IUPAC Name]
1-[1-(Adamantan-1-yl)éthyl]-3-(1-naphtyl)urée [French] [ACD/IUPAC Name]
Urea, N-1-naphthalenyl-N'-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
[(adamantanylethyl)amino]-N-naphthylcarboxamide
1-(1-Adamantan-1-yl-ethyl)-3-naphthalen-1-yl-urea
1-[1-(1-adamantyl)ethyl]-3-naphthalen-1-ylurea
1-naphthalen-1-yl-3-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]urea
496016-82-1 [RN]
AC1MTJIG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40732278 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 495.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 154.8±21.4 °C
Index of Refraction: 1.656
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13001.63
ACD/KOC (pH 5.5): 30647.02
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13001.48
ACD/KOC (pH 7.4): 30646.65
Polar Surface Area: 41 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 290.2±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-010  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  0.02515
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042786 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 :   8.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.220E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -8.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3977
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2169  (months      )
   Biowin4 (Primary Survey Model) :   3.1915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0940
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0133
 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):  4.91E-006 Pa (3.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.611 
       Octanol/air (Koa) model:  150 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.2592 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.916E+006
      Log Koc:  6.282 

 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 = 4.169 (BCF = 1.477e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+007  hours   (5.454E+005 days)
    Half-Life from Model Lake : 1.428E+008  hours   (5.95E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.00439         1.11         1000       
   Water     1.95            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 5.03e+003 hr




                    

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