ChemSpider 2D Image | Propyl 1-naphthalenecarbodithioate | C14H14S2

Propyl 1-naphthalenecarbodithioate

  • Molecular FormulaC14H14S2
  • Average mass246.391 Da
  • Monoisotopic mass246.053696 Da
  • ChemSpider ID520625

More details:

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

1-Naphtalènecarbodithioate de propyle [French] [ACD/IUPAC Name]
1-Naphthalenecarbodithioic acid, propyl ester [ACD/Index Name]
Propyl 1-naphthalenecarbodithioate [ACD/IUPAC Name]
Propyl-1-naphthalincarbodithioat [German] [ACD/IUPAC Name]
35972-83-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 389.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 189.1±23.2 °C
Index of Refraction: 1.672
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1474.56
ACD/KOC (pH 5.5): 6452.49
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1474.56
ACD/KOC (pH 7.4): 6452.49
Polar Surface Area: 57 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 209.9±3.0 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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  2.956
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.532E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -3.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6302
   Biowin2 (Non-Linear Model)     :   0.3799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1405
 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):  0.00413 Pa (3.1E-005 mm Hg)
  Log Koa (Koawin est  ): 8.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000726 
       Octanol/air (Koa) model:  3.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5645 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4834
      Log Koc:  3.684 

 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 = 2.837 (BCF = 687.7)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      133.1  hours   (5.545 days)
    Half-Life from Model Lake :       1583  hours   (65.97 days)

 Removal In Wastewater Treatment:
    Total removal:              60.75  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.06  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           4.31         1000       
   Water     14.4            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  13.2            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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