ChemSpider 2D Image | (10-Methyl-9-anthryl)methyl carbamimidothioate | C17H16N2S

(10-Methyl-9-anthryl)methyl carbamimidothioate

  • Molecular FormulaC17H16N2S
  • Average mass280.387 Da
  • Monoisotopic mass280.103424 Da
  • ChemSpider ID374113

More details:

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

(10-Methyl-9-anthryl)methyl carbamimidothioate [ACD/IUPAC Name]
(10-Methyl-9-anthryl)methylcarbamimidothioat [German] [ACD/IUPAC Name]
Carbamimidothioate de (10-méthyl-9-anthryl)méthyle [French] [ACD/IUPAC Name]
Carbamimidothioic acid, (10-methyl-9-anthracenyl)methyl ester [ACD/Index Name]
(10-Methyl-9-anthryl)methyl imidothiocarbamate
59474-01-0 [RN]

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

AIDS127149 [DBID]
AIDS-127149 [DBID]
NCGC00014387 [DBID]
NCI60_000991 [DBID]
NCIStruc1_001785 [DBID]
NCIStruc2_001799 [DBID]
NSC 146109 [DBID]
NSC146109 [DBID]
NSC-146109 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±29.6 °C
Index of Refraction: 1.666
Molar Refractivity: 84.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 17.87
ACD/KOC (pH 5.5): 76.40
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 151.58
ACD/KOC (pH 7.4): 647.99
Polar Surface Area: 75 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 227.9±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.09104
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -10.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6687
   Biowin2 (Non-Linear Model)     :   0.4023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0705
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3065
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 14.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.6243 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.437E+005
      Log Koc:  5.647 

 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 = 3.027 (BCF = 1063)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.759E+008  hours   (1.983E+007 days)
    Half-Life from Model Lake : 5.192E+009  hours   (2.163E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       7.28e-005       1.66         1000       
   Water     8.87            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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