ChemSpider 2D Image | 1-(1-Naphthyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione | C21H21N3S

1-(1-Naphthyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione

  • Molecular FormulaC21H21N3S
  • Average mass347.477 Da
  • Monoisotopic mass347.145630 Da
  • ChemSpider ID744323

More details:

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

1-(1-Naphthyl)-5-(2-phenylethyl)-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
1-(1-Naphthyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
1-(1-Naphtyl)-5-(2-phényléthyl)-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
1,3,5-Triazine-2(1H)-thione, tetrahydro-1-(1-naphthalenyl)-5-(2-phenylethyl)- [ACD/Index Name]
1-(naphthalen-1-yl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
1-naphthalen-1-yl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
1-naphthalen-1-yl-5-phenethyl-1,3,5-triazinane-2-thione
667908-73-8 [RN]
AC1LGTOX
AGN-PC-0JX0ZU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-090/41740656 [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: 505.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.4±32.9 °C
    Index of Refraction: 1.730
    Molar Refractivity: 108.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 311.54
    ACD/KOC (pH 5.5): 2099.20
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 322.71
    ACD/KOC (pH 7.4): 2174.50
    Polar Surface Area: 51 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 67.6±5.0 dyne/cm
    Molar Volume: 272.3±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.83E-009 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):  0.8522
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.335E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -4.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7698
   Biowin2 (Non-Linear Model)     :   0.7149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0694  (months      )
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1480
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0695
 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):  3.77E-007 Pa (2.83E-009 mm Hg)
  Log Koa (Koawin est  ): 10.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95 
       Octanol/air (Koa) model:  0.00467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 507.2412 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.182 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.802E+005
      Log Koc:  5.447 

 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 = 3.704 (BCF = 5061)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1619  hours   (67.45 days)
    Half-Life from Model Lake : 1.782E+004  hours   (742.3 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.00716         0.506        1000       
   Water     4.17            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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