ChemSpider 2D Image | 2-Naphthyl cyclohexylcarbamodithioate | C17H19NS2

2-Naphthyl cyclohexylcarbamodithioate

  • Molecular FormulaC17H19NS2
  • Average mass301.470 Da
  • Monoisotopic mass301.095886 Da
  • ChemSpider ID9997411

More details:

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

2-Naphthyl cyclohexylcarbamodithioate [ACD/IUPAC Name]
2-Naphthyl-cyclohexylcarbamodithioat [German] [ACD/IUPAC Name]
Carbamodithioic acid, N-cyclohexyl-, 2-naphthalenyl ester [ACD/Index Name]
Cyclohexylcarbamodithioate de 2-naphtyle [French] [ACD/IUPAC Name]
naphthalen-2-yl cyclohexylcarbamodithioate
CHEMBL76520
Cyclohexyl-dithiocarbamic acid naphthalen-2-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.9±24.0 °C
Index of Refraction: 1.680
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4061.65
ACD/KOC (pH 5.5): 13326.02
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4061.51
ACD/KOC (pH 7.4): 13325.58
Polar Surface Area: 69 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 247.4±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-008  (Modified Grain method)
    Subcooled liquid VP: 9.73E-007 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):  1.527
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.326E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -4.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.4347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0596
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3925
 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):  0.00013 Pa (9.73E-007 mm Hg)
  Log Koa (Koawin est  ): 9.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.6169 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8264
      Log Koc:  3.917 

 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 = 3.722 (BCF = 5276)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      539.6  hours   (22.48 days)
    Half-Life from Model Lake :       6033  hours   (251.4 days)

 Removal In Wastewater Treatment:
    Total removal:              90.66  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.0232          1.08         1000       
   Water     5.46            900          1000       
   Soil      40.8            1.8e+003     1000       
   Sediment  53.8            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement