ChemSpider 2D Image | dimethametryn [JMAF] | C11H21N5S

dimethametryn [JMAF]

  • Molecular FormulaC11H21N5S
  • Average mass255.383 Da
  • Monoisotopic mass255.151764 Da
  • ChemSpider ID29282

More details:






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

1,3,5-Triazine-2,4-diamine, N2-(1,2-dimethylpropyl)-N4-ethyl-6-(methylthio)- [ACD/Index Name]
22936-75-0 [RN]
245-337-6 [EINECS]
Beclene 310
dimethametryn [JMAF] [BSI] [ISO]
diméthamétryne [French] [ISO]
MFCD00078649 [MDL number]
N2-(1,2-Dimethylpropyl)-N4-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
N-Ethyl-N'-(3-methyl-2-butanyl)-6-(methylsulfanyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
More...

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

044DE9GA31 [DBID]
UNII:044DE9GA31 [DBID]
45448_RIEDEL [DBID]
BRN 0528188 [DBID]
C 18898 [DBID]
Caswell No. 380C [DBID]
Caswell No. 578AB [DBID]
CG 7103 [DBID]
EPA Pesticide Chemical Code 080815 [DBID]
TK 1245 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2018 (estimated with error: 89) NIST Spectra mainlib_291791, replib_289940, replib_366444
      2056 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 22936750; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri
      2060 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)->20C/min->200C->10C/min->280C (1.5min); CAS no: 22936750; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M., Monitoring of herbicides in river water by gas chromatography-mass spectrometry and solid-phase extraction, J. Chromatogr. A, 754, 1996, 159-168.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2035.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 210 C; CAS no: 22936750; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Pardue, J.R., Multiresidue method for the chromatographic determination of triazine herbicides and their metabolites in raw agricultural products, J. AOAC Int., 78(3), 1995, 856-862.) NIST Spectra nist ri
      2059 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 22936750; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2056 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 22936750; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 413.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.5±24.0 °C
Index of Refraction: 1.543
Molar Refractivity: 72.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 384.60
ACD/KOC (pH 5.5): 2435.87
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.25
ACD/KOC (pH 7.4): 2541.33
Polar Surface Area: 88 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 229.9±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) =  4.22
    Log Kow (Exper. database match) =  3.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-005  (Modified Grain method)
    MP  (exp database):  65 deg C
    BP  (exp database):  152 @ 0.05 mm Hg deg C
    VP  (exp database):  1.40E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 3.48E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.31
       log Kow used: 3.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.569 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.41E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (exp database)
  Log Kaw used:  -6.415  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1680
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1190  (months      )
   Biowin4 (Primary Survey Model) :   3.2050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2961
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5014
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 10.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.00507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2412 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1357
      Log Koc:  3.133 

 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 = 1.983 (BCF = 96.16)
       log Kow used: 3.90 (expkow database)

 Volatilization from Water:
    Henry LC:  9.41E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 9.943E+004  hours   (4143 days)
    Half-Life from Model Lake : 1.085E+006  hours   (4.52E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0355          7.28         1000       
   Water     9.55            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  2.24            1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement