ChemSpider 2D Image | 1-[2-(Adamantan-2-yl)ethyl]-3-(3,4-dichlorophenyl)urea | C19H24Cl2N2O

1-[2-(Adamantan-2-yl)ethyl]-3-(3,4-dichlorophenyl)urea

  • Molecular FormulaC19H24Cl2N2O
  • Average mass367.313 Da
  • Monoisotopic mass366.126556 Da
  • ChemSpider ID4465397

More details:

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

1-[2-(Adamantan-2-yl)ethyl]-3-(3,4-dichlorophenyl)urea [ACD/IUPAC Name]
1-[2-(Adamantan-2-yl)éthyl]-3-(3,4-dichlorophényl)urée [French] [ACD/IUPAC Name]
1-[2-(Adamantan-2-yl)ethyl]-3-(3,4-dichlorphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3,4-dichlorophenyl)-N'-(2-tricyclo[3.3.1.13,7]dec-2-ylethyl)- [ACD/Index Name]
1-(3,4-dichlorophenyl)-3-[2-(tricyclo[3.3.1.13,7]dec-2-yl)ethyl]urea
1-[2-(2-adamantyl)ethyl]-3-(3,4-dichlorophenyl)urea
3-[2-(adamantan-2-yl)ethyl]-1-(3,4-dichlorophenyl)urea
893765-97-4 [RN]
N-(2-adamantan-2-ylethyl)[(3,4-dichlorophenyl)amino]carboxamide
N-[2-(2-adamantyl)ethyl]-N'-(3,4-dichlorophenyl)urea

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

A4073/0173541 [DBID]
ZINC04782824 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.7±28.7 °C
    Index of Refraction: 1.604
    Molar Refractivity: 98.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.96
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17666.83
    ACD/KOC (pH 5.5): 38168.29
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17666.09
    ACD/KOC (pH 7.4): 38166.70
    Polar Surface Area: 41 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 287.2±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-007 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):  0.01438
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044556 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 :   4.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.125E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -7.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2078
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9742  (months      )
   Biowin4 (Primary Survey Model) :   2.9871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0840
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6056
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  37.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0004 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.069E+004
      Log Koc:  4.958 

 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 = 4.285 (BCF = 1.929e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+006  hours   (9.948E+004 days)
    Half-Life from Model Lake : 2.605E+007  hours   (1.085E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.00829         6.26         1000       
   Water     1.67            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 5.56e+003 hr

    Click to predict properties on the Chemicalize site


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