ChemSpider 2D Image | tolnaftate | C19H17NOS

tolnaftate

  • Molecular FormulaC19H17NOS
  • Average mass307.409 Da
  • Monoisotopic mass307.103088 Da
  • ChemSpider ID5309

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

1730
219-266-6 [EINECS]
2398-96-1 [RN]
Carbamothioic acid, N-methyl-N-(3-methylphenyl)-, O-2-naphthalenyl ester [ACD/Index Name]
Méthyl(3-méthylphényl)carbamothioate de O-2-naphtyle [French] [ACD/IUPAC Name]
Methyl(3-methylphenyl)carbamothioic Acid O-2-Naphthalenyl Ester
o-(2-Naphthyl) methyl(3-methylphenyl)thiocarbamate
O-2-Naphthyl methyl(3-methylphenyl)carbamothioate [ACD/IUPAC Name]
O-2-Naphthyl-methyl(3-methylphenyl)carbamothioat [German] [ACD/IUPAC Name]
O-naphthalen-2-yl methyl(3-methylphenyl)carbamothioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06KB629TKV [DBID]
Prestwick_472 [DBID]
AIDS008660 [DBID]
AIDS-008660 [DBID]
BRN 2752620 [DBID]
D00381 [DBID]
DivK1c_000334 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
KBio1_000334 [DBID]
KBio2_001443 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 453.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.0±26.8 °C
Index of Refraction: 1.697
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2097.66
ACD/KOC (pH 5.5): 8304.14
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2097.67
ACD/KOC (pH 7.4): 8304.15
Polar Surface Area: 45 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 251.2±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    MP  (exp database):  111 deg C
    Subcooled liquid VP: 9.22E-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):  0.1212
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.372E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -4.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7354
   Biowin2 (Non-Linear Model)     :   0.5572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1136
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6650
 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):  0.000123 Pa (9.22E-007 mm Hg)
  Log Koa (Koawin est  ): 10.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.0076 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 401.4008 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.186 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4282
      Log Koc:  3.632 

 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 = 3.774 (BCF = 5945)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2015  hours   (83.94 days)
    Half-Life from Model Lake : 2.212E+004  hours   (921.9 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0135          0.64         1000       
   Water     5.06            900          1000       
   Soil      38.9            1.8e+003     1000       
   Sediment  56              8.1e+003     0          
     Persistence Time: 2.24e+003 hr




                    

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