ChemSpider 2D Image | 1-Adamantan-1-yl-3-[2-(2-chlorophenoxy)ethyl]thiourea | C19H25ClN2OS

1-Adamantan-1-yl-3-[2-(2-chlorophenoxy)ethyl]thiourea

  • Molecular FormulaC19H25ClN2OS
  • Average mass364.933 Da
  • Monoisotopic mass364.137604 Da
  • ChemSpider ID4101133

More details:

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

1-Adamantan-1-yl-3-[2-(2-chlorophenoxy)ethyl]thiourea [ACD/IUPAC Name]
1-Adamantan-1-yl-3-[2-(2-chlorophénoxy)éthyl]thiourée [French] [ACD/IUPAC Name]
1-Adamantan-1-yl-3-[2-(2-chlorphenoxy)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-[2-(2-chlorophenoxy)ethyl]-N'-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
(adamantanylamino){[2-(2-chlorophenoxy)ethyl]amino}methane-1-thione
1-(1-adamantyl)-3-[2-(2-chlorophenoxy)ethyl]thiourea
1-[2-(2-chlorophenoxy)ethyl]-3-tricyclo[3.3.1.13,7]dec-1-ylthiourea
3-(adamantan-1-yl)-1-[2-(2-chlorophenoxy)ethyl]thiourea
696623-95-7 [RN]
N-1-adamantyl-N'-[2-(2-chlorophenoxy)ethyl]thiourea

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

A3604/0152721 [DBID]
ZINC04628651 [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: 486.2±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.9±30.4 °C
    Index of Refraction: 1.629
    Molar Refractivity: 101.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2810.47
    ACD/KOC (pH 5.5): 10238.33
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2810.50
    ACD/KOC (pH 7.4): 10238.45
    Polar Surface Area: 65 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 57.1±5.0 dyne/cm
    Molar Volume: 286.3±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.43E-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):  2.418
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081144 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.105E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -6.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5495
   Biowin2 (Non-Linear Model)     :   0.2744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8617  (months      )
   Biowin4 (Primary Survey Model) :   3.2850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3095
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2217
 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):  7.24E-005 Pa (5.43E-007 mm Hg)
  Log Koa (Koawin est  ): 11.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.9966 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.292E+004
      Log Koc:  4.111 

 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 = 3.201 (BCF = 1587)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.142E+005  hours   (1.309E+004 days)
    Half-Life from Model Lake : 3.428E+006  hours   (1.428E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0162          1.36         1000       
   Water     7.37            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  26.2            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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