ChemSpider 2D Image | MFCD00155446 | C11H15NO2

MFCD00155446

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID23827

More details:

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

TRIMETHACARB
2,3,5-Trimethacarb
2,3,5-Trimethylphenyl methylcarbamate [ACD/IUPAC Name]
2,3,5-Trimethylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
2655-15-4 [RN]
Méthylcarbamate de 2,3,5-triméthylphényle [French] [ACD/IUPAC Name]
MFCD00155446
Phenol, 2,3,5-trimethyl-, methylcarbamate [ACD/Index Name]
(2,3,5-trimethylphenyl) N-methylcarbamate
(3,4,5-trimethylphenyl) N-methylcarbamate
More...

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

ENT 27096 [DBID]
KQN4BOS2C6 [DBID]
2331082 [DBID]
37874_RIEDEL [DBID]
AI3-25843 [DBID]
AI3-27096 [DBID]
BRN 2052372 [DBID]
BRN 2331082 [DBID]
Caswell No. 893A [DBID]
ENT 27,096 [DBID]
More...
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0893

    • Chemical Class:

      A carbamate ester that consists of 2,3,5-trimethylphenol carrying an <element>O</element>-(<element>N</element>-methylcarbamoyl) group. One of two constituents of trimethacarb. ChEBI CHEBI:38893
      A carbamate ester that consists of 2,3,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38893, CHEBI:38893
  • Gas Chromatography

    • Retention Index (Kovats):

      1598 (estimated with error: 89) NIST Spectra mainlib_372992, replib_52379

    • Retention Index (Normal Alkane):

      1628.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 2655154; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri

    • Retention Index (Linear):

      1666 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 2655154; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 127.9±27.3 °C
Index of Refraction: 1.515
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.20
ACD/KOC (pH 5.5): 557.59
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.20
ACD/KOC (pH 7.4): 557.58
Polar Surface Area: 38 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 184.7±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0019  (Modified Grain method)
    Subcooled liquid VP: 0.00478 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):  311
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -5.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8991
   Biowin2 (Non-Linear Model)     :   0.9528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2350
   Biowin6 (MITI Non-Linear Model):   0.1896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5497
 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):  0.637 Pa (0.00478 mm Hg)
  Log Koa (Koawin est  ): 8.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-006 
       Octanol/air (Koa) model:  5.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.00402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9284 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.41
      Log Koc:  1.975 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.153E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.726  days   
  Kb Half-Life at pH 7:      37.263  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.268 (BCF = 18.53)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+004  hours   (785.1 days)
    Half-Life from Model Lake : 2.057E+005  hours   (8569 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.21            12.3         1000       
   Water     18.3            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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