ChemSpider 2D Image | Fourphit | C18H24N2S

Fourphit

  • Molecular FormulaC18H24N2S
  • Average mass300.462 Da
  • Monoisotopic mass300.166016 Da
  • ChemSpider ID113988

More details:






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

4-Isothiocyanato-1-(1-phenylcyclohexyl)piperidin [German] [ACD/IUPAC Name]
4-Isothiocyanato-1-(1-phenylcyclohexyl)piperidine [ACD/IUPAC Name]
4-Isothiocyanato-1-(1-phénylcyclohexyl)pipéridine [French] [ACD/IUPAC Name]
Fourphit [Wiki]
Piperidine, 4-isothiocyanato-1-(1-phenylcyclohexyl)- [ACD/Index Name]
104639-01-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 429.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.6±25.7 °C
Index of Refraction: 1.613
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 95.12
ACD/KOC (pH 5.5): 359.41
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1871.27
ACD/KOC (pH 7.4): 7070.46
Polar Surface Area: 48 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 266.4±7.0 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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-007  (Modified Grain method)
    Subcooled liquid VP: 8.86E-006 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):  3.824
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7457 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.459E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -5.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3434
   Biowin2 (Non-Linear Model)     :   0.0321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0903  (months      )
   Biowin4 (Primary Survey Model) :   2.9777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0321
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8726
 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):  0.00118 Pa (8.86E-006 mm Hg)
  Log Koa (Koawin est  ): 10.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.00491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.084 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4902 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9031
      Log Koc:  3.956 

 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 = 3.368 (BCF = 2334)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4357  hours   (181.6 days)
    Half-Life from Model Lake : 4.768E+004  hours   (1987 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.042           2.46         1000       
   Water     6.83            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  37.8            1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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