ChemSpider 2D Image | 5-Cyclohexyl-1-phenyl-1,3,5-triazinane-2-thione | C15H21N3S

5-Cyclohexyl-1-phenyl-1,3,5-triazinane-2-thione

  • Molecular FormulaC15H21N3S
  • Average mass275.412 Da
  • Monoisotopic mass275.145630 Da
  • ChemSpider ID826526

More details:






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

1,3,5-Triazine-2(1H)-thione, 5-cyclohexyltetrahydro-1-phenyl- [ACD/Index Name]
5-Cyclohexyl-1-phenyl-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
5-Cyclohexyl-1-phenyl-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
5-Cyclohexyl-1-phényl-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
5-Cyclohexyl-1-phenyl-[1,3,5]triazinane-2-thione
5-cyclohexyl-1-phenyl-1,3,5-triazaperhydroine-2-thione
675830-51-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.4±30.7 °C
Index of Refraction: 1.652
Molar Refractivity: 82.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.09
ACD/KOC (pH 5.5): 384.24
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.21
ACD/KOC (pH 7.4): 399.10
Polar Surface Area: 51 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 226.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  12.83
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.344E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7494
   Biowin2 (Non-Linear Model)     :   0.7966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1262
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8663
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 7.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  3.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.000284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 471.4791 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.334 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.6
      Log Koc:  2.395 

 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 = 3.025 (BCF = 1058)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.998  hours
    Half-Life from Model Lake :      248.2  hours   (10.34 days)

 Removal In Wastewater Treatment:
    Total removal:              72.66  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.66  percent
    Total to Air:                1.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0277          0.545        1000       
   Water     10.3            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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