ChemSpider 2D Image | ethirimol | C11H19N3O

ethirimol

  • Molecular FormulaC11H19N3O
  • Average mass209.288 Da
  • Monoisotopic mass209.152817 Da
  • ChemSpider ID29820

More details:

Featured data source
The Merck Index Online

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

23947-60-6 [RN]
245-949-3 [EINECS]
4-Pyrimidinol, 5-butyl-2-(ethylamino)-6-methyl- [ACD/Index Name]
5-Butyl-2-(ethylamino)-4-hydroxy-6-methylpyrimidine
5-Butyl-2-(ethylamino)-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Butyl-2-(ethylamino)-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Butyl-2-(éthylamino)-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinol (8CI)
5-Butyl-2-(ethylamino)-6-methylpyrimidin-4(1H)-on
882476 [Beilstein]
More...

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

45478_RIEDEL [DBID]
BRN 0882476 [DBID]
Caswell No. 128H [DBID]
EPA Pesticide Chemical Code 228900 [DBID]
NSC 263491 [DBID]
NSC263491 [DBID]
PP 149 [DBID]
PP149 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An aminopyrimidine that is 2-ethylaminopyrimidin-4-one carrying butyl and methyl substituents at positions 5 and 6 respectively. A fungicide first marketed in 1970 and used as a seed treatment for dis eaases such as damping-off, it is not licensed for use within the European Union. ChEBI CHEBI:81989
  • 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: 365.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 174.9±25.7 °C
Index of Refraction: 1.560
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 34.06
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 3.58
ACD/KOC (pH 7.4): 35.06
Polar Surface Area: 58 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 192.4±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  1354
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1455e+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 :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.461E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.090
      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)    :   0.2884
   Biowin6 (MITI Non-Linear Model):   0.1493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3836
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9675 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 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): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8853
      Log Koc:  3.947 

 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 = 0.618 (BCF = 4.147)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.304E+008  hours   (3.46E+007 days)
    Half-Life from Model Lake : 9.059E+009  hours   (3.775E+008 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       3.52e-005       1.11         1000       
   Water     26.4            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 676 hr

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