ChemSpider 2D Image | 1-Adamantan-1-yl-3-{2-[(4-chlorophenyl)sulfanyl]ethyl}urea | C19H25ClN2OS

1-Adamantan-1-yl-3-{2-[(4-chlorophenyl)sulfanyl]ethyl}urea

  • Molecular FormulaC19H25ClN2OS
  • Average mass364.933 Da
  • Monoisotopic mass364.137604 Da
  • ChemSpider ID2187699

More details:

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

1-Adamantan-1-yl-3-{2-[(4-chlorophenyl)sulfanyl]ethyl}urea [ACD/IUPAC Name]
1-Adamantan-1-yl-3-{2-[(4-chlorophényl)sulfanyl]éthyl}urée [French] [ACD/IUPAC Name]
1-Adamantan-1-yl-3-{2-[(4-chlorphenyl)sulfanyl]ethyl}harnstoff [German] [ACD/IUPAC Name]
3-(adamantan-1-yl)-1-{2-[(4-chlorophenyl)sulfanyl]ethyl}urea
Urea, N-[2-[(4-chlorophenyl)thio]ethyl]-N'-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-tricyclo[3.3.1.13,7]dec-1-ylurea
1-Adamantan-1-yl-3-[2-(4-chloro-phenylsulfanyl)-ethyl]-urea
N-1-adamantyl-N'-{2-[(4-chlorophenyl)thio]ethyl}urea
N-adamantanyl{[2-(4-chlorophenylthio)ethyl]amino}carboxamide

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

ZINC04550867 [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: 559.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.4±28.2 °C
Index of Refraction: 1.625
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3820.96
ACD/KOC (pH 5.5): 12755.94
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3820.92
ACD/KOC (pH 7.4): 12755.83
Polar Surface Area: 66 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 285.9±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-010  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  0.1383
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08389 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 :   4.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -9.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2075
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9740  (months      )
   Biowin4 (Primary Survey Model) :   3.0024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0124
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8319
 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):  9.8E-006 Pa (7.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6498 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.383E+004
      Log Koc:  4.923 

 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 = 3.412 (BCF = 2582)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.762E+008  hours   (1.151E+007 days)
    Half-Life from Model Lake : 3.013E+009  hours   (1.255E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.000238        6.64         1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

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