ChemSpider 2D Image | Dimethirimol | C11H19N3O

Dimethirimol

  • Molecular FormulaC11H19N3O
  • Average mass209.288 Da
  • Monoisotopic mass209.152817 Da
  • ChemSpider ID20014

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226-021-7 [EINECS]
2-Dimethylamino-6-hydroxy-4-methyl-5-butylpyrimidine
4-Pyrimidinol, 5-butyl-2-(dimethylamino)-6-methyl- [ACD/Index Name]
5221-53-4 [RN]
5-Butyl-2-(dimethylamino)-6-methyl-4(1H)-pyrimidinon
5-Butyl-2-(dimethylamino)-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Butyl-2-(dimethylamino)-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Butyl-2-(diméthylamino)-6-méthyl-4(1H)-pyrimidinone
5-Butyl-2-(diméthylamino)-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Butyl-2-(dimethylamino)-6-methylpyrimidin-4(1H)-on
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1V1RC2A67P [DBID]
BRN 0746334 [DBID]
Caswell No. 128A [DBID]
EPA Pesticide Chemical Code 228200 [DBID]
NSC 263490 [DBID]
NSC263490 [DBID]
PP 675 [DBID]
UNII:1V1RC2A67P [DBID]
UNII-1V1RC2A67P [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of aminopyrimidines that is 2-dimethylaminopyrimidine carrying methyl, butyl and hydroxy substituents at posiitons 4, 5 and 6 respectively. A fungicide first marketed in 1970, an d used particularly in glasshouses to control powdery mildew, it is no longer approved for use within the European Union. ChEBI CHEBI:81958
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 350.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 165.8±25.7 °C
Index of Refraction: 1.554
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 11.03
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 11.14
Polar Surface Area: 49 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 194.4±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  2347
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2687e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -10.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7563
   Biowin2 (Non-Linear Model)     :   0.8677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0350  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8148  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2394
   Biowin6 (MITI Non-Linear Model):   0.1043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2780
 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):  0.000359 Pa (2.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00836 
       Octanol/air (Koa) model:  0.0957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.232 
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.6436 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5691
      Log Koc:  3.755 

 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 = 0.402 (BCF = 2.525)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.012E+008  hours   (2.088E+007 days)
    Half-Life from Model Lake : 5.468E+009  hours   (2.278E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.94e-005       1.13         1000       
   Water     30              360          1000       
   Soil      69.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 645 hr




                    

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