ChemSpider 2D Image | 1-Adamantan-1-yl-3-(4-fluorophenyl)thiourea | C17H21FN2S

1-Adamantan-1-yl-3-(4-fluorophenyl)thiourea

  • Molecular FormulaC17H21FN2S
  • Average mass304.425 Da
  • Monoisotopic mass304.140961 Da
  • ChemSpider ID3433287

More details:

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

1-Adamantan-1-yl-3-(4-fluorophenyl)thiourea [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(4-fluorophényl)thiourée [French] [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(4-fluorphenyl)thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-(4-fluorophenyl)-N'-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
(adamantanylamino)[(4-fluorophenyl)amino]methane-1-thione

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

ZINC05715419 [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: 402.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.1±29.3 °C
Index of Refraction: 1.631
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 444.32
ACD/KOC (pH 5.5): 2734.14
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 444.30
ACD/KOC (pH 7.4): 2734.07
Polar Surface Area: 56 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 241.4±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  11.76
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -4.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1812
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8532  (months      )
   Biowin4 (Primary Survey Model) :   3.4740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2067
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0495
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 9.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.0857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7071 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1973
      Log Koc:  3.295 

 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 = 2.907 (BCF = 807.9)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4171  hours   (173.8 days)
    Half-Life from Model Lake : 4.565E+004  hours   (1902 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.06            2.65         1000       
   Water     10.8            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  16.1            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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