ChemSpider 2D Image | (E)-Dimethomorph | C21H22ClNO4

(E)-Dimethomorph

  • Molecular FormulaC21H22ClNO4
  • Average mass387.857 Da
  • Monoisotopic mass387.123749 Da
  • ChemSpider ID4735560
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-Dimethomorph
(2E)-3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Chlorophényl)-3-(3,4-diméthoxyphényl)-1-(4-morpholinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one
(2E)-3-(4-Chlorphenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Chlorphenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-on
110488-70-5 [RN]
113210-97-2 [RN]
2-Propen-1-one, 3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-, (2E)- [ACD/Index Name]
4-(3-(4-Chloorfenyl)-3-(3,4-dimethoxyfenyl)acryloyl)morpholine [Dutch]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CME 151 [DBID]
HSDB 6915 [DBID]
46027_RIEDEL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An <locant>alpha</locant>,<locant>beta</locant>-unsaturated monocarboxylic acid amide resulting from the formal condensation of (2<stereo>E</stereo>)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (<stereo>E</stereo>)- and (<stereo>Z</stereo>)-dimethomorph; only the <stereo>Z</stereo> isomer has fun gicidal activity. ChEBI CHEBI:83426
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.5±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.60
ACD/KOC (pH 5.5): 1508.59
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.60
ACD/KOC (pH 7.4): 1508.59
Polar Surface Area: 48 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 315.1±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) =  2.36
    Log Kow (Exper. database match) =  2.68
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    MP  (exp database):  148 deg C
    VP  (exp database):  7.38E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 1.21E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.72
       log Kow used: 2.68 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.262E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (exp database)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5071
   Biowin2 (Non-Linear Model)     :   0.3195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9563  (months      )
   Biowin4 (Primary Survey Model) :   3.4727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2264
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4160
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 16.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  2.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6732 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9732
      Log Koc:  3.988 

 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 = 1.364 (BCF = 23.1)
       log Kow used: 2.68 (expkow database)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+012  hours   (4.757E+010 days)
    Half-Life from Model Lake : 1.245E+013  hours   (5.189E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       4.28e-008       0.751        1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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