ChemSpider 2D Image | metalaxyl-M | C15H21NO4

metalaxyl-M

  • Molecular FormulaC15H21NO4
  • Average mass279.332 Da
  • Monoisotopic mass279.147064 Da
  • ChemSpider ID9325271

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-metalaxyl
1OVY1&NV1O1&R B1 F1 &&R Form [WLN]
1OVY1&NV1O1&R B1 F1 &&R or D Form [WLN]
70630-17-0 [RN]
9073356 [Beilstein]
D-Alanine, N-(2,6-dimethylphenyl)-N-(2-methoxyacetyl)-, methyl ester [ACD/Index Name]
mefenoxam (USA only)
metalaxyl-M [BSI] [ISO]
Methyl (2R)-2-[(2,6-dimethylphenyl)(methoxyacetyl)amino]propanoate
Methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-D-alaninate [ACD/IUPAC Name]
More...

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

F1Q54ONN4H [DBID]
CGA 329351 [DBID]
UNII:F1Q54ONN4H [DBID]
UNII-F1Q54ONN4H [DBID]
  • Miscellaneous

    • Chemical Class:

      A methyl <element>N</element>-(2,6-dimethylphenyl)-<element>N</element>-(methoxyacetyl)alaninate that is the more active <stereo>R</stereo>-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order <ital>Peronosporales</ital> and is used to conrtrol <ital>Pythium</ital> in a number of vegetable crops. ChEBI CHEBI:60607
      A methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active ; against phytopathogens of the order Peronosporales an d is used to conrtrol Pythium in a number of vegetable crops. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60607

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

Density: 1.1±0.1 g/cm3
Boiling Point: 394.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.3±27.9 °C
Index of Refraction: 1.528
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.86
ACD/KOC (pH 5.5): 251.67
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.86
ACD/KOC (pH 7.4): 251.69
Polar Surface Area: 56 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 249.8±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) =  1.70
    Log Kow (Exper. database match) =  1.65
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  1.71
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-005  (Modified Grain method)
    MP  (exp database):  -38.7 deg C
    BP  (exp database):  270 dec deg C
    VP  (exp database):  2.48E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  560
       log Kow used: 1.71 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8400 mg/L (22 deg C)
        Exper. Ref:  TOMLIN,C (1994)
     Water Sol (Exper. database match) =  2.6e+004 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9248.3 mg/L
    Wat Sol (Exper. database match) =  8400.00
       Exper. Ref:  TOMLIN,C (1994)
    Wat Sol (Exper. database match) =  26000.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.95E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (exp database)
  Log Kaw used:  -7.843  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7609
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4605
   Biowin6 (MITI Non-Linear Model):   0.2787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2256
 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):  0.00331 Pa (2.48E-005 mm Hg)
  Log Koa (Koawin est  ): 9.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000907 
       Octanol/air (Koa) model:  0.000877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0317 
       Mackay model           :  0.0677 
       Octanol/air (Koa) model:  0.0656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8839 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0497 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.6
      Log Koc:  1.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.617 (BCF = 4.137)
       log Kow used: 1.71 (expkow database)

 Volatilization from Water:
    Henry LC:  2.95E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.317E+005  hours   (1.382E+004 days)
    Half-Life from Model Lake : 3.619E+006  hours   (1.508E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0299          9.55         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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