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Search term: CANCCLAKQQHLNK-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Tolciclate | C20H21NOS

Tolciclate

  • Molecular FormulaC20H21NOS
  • Average mass323.452 Da
  • Monoisotopic mass323.134369 Da
  • ChemSpider ID5305

More details:

Featured data source
The Merck Index Online

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

50838-36-3 [RN]
Carbamothioic acid, N-methyl-N-(3-methylphenyl)-, O-(1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl) ester [ACD/Index Name]
Fungifos [Trade name]
Méthyl(3-méthylphényl)carbamothioate de O-tricyclo[6.2.1.02,7]undéca-2,4,6-trién-4-yle [French] [ACD/IUPAC Name]
Methyl(3-methylphenyl)carbamothioic Acid O-(1,2,3,4-Tetrahydro-1,4-methanonaphthalen-6-yl) Ester
O-(1,4-Methano-1,2,3,4-tetrahydro-6-naphthyl)-N-methyl-N-(m-tolyl)thiocarbamate
O-Tricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl methyl(3-methylphenyl)carbamothioate [ACD/IUPAC Name]
O-Tricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl-methyl(3-methylphenyl)carbamothioat [German] [ACD/IUPAC Name]
Tolciclate [INN] [JAN] [USAN] [Wiki]
Tolciclatum [Latin]
More...

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

AIDS029681 [DBID]
AIDS-029681 [DBID]
BRN 2774764 [DBID]
D01384 [DBID]
K 9147 [DBID]
K-9147 [DBID]
KC 9147 [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: 447.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.3±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4065.09
ACD/KOC (pH 5.5): 13334.17
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4065.10
ACD/KOC (pH 7.4): 13334.19
Polar Surface Area: 45 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 262.7±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-008  (Modified Grain method)
    Subcooled liquid VP: 2.09E-006 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):  0.03428
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00069587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.592E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -2.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7278
   Biowin2 (Non-Linear Model)     :   0.5005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1162
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4987
 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):  0.000279 Pa (2.09E-006 mm Hg)
  Log Koa (Koawin est  ): 8.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.28 
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 464.1252 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.593 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1123
      Log Koc:  3.050 

 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 = 4.183 (BCF = 1.525e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       14.4  hours
    Half-Life from Model Lake :      307.9  hours   (12.83 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.36  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00861         0.45         1000       
   Water     2.93            900          1000       
   Soil      33.1            1.8e+003     1000       
   Sediment  63.9            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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