ChemSpider 2D Image | Acluracil | C11H15ClN2O2

Acluracil

  • Molecular FormulaC11H15ClN2O2
  • Average mass242.702 Da
  • Monoisotopic mass242.082199 Da
  • ChemSpider ID140582

More details:

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

1-Allyl-6-chlor-3,5-diethyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-Allyl-6-chloro-3,5-diethyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-Allyl-6-chloro-3,5-diéthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 6-chloro-3,5-diethyl-1-(2-propen-1-yl)- [ACD/Index Name]
20938-38-9 [RN]
Acluracil
J9D6DA3II1
1-Allyl-3,5-di??thyl-6-chloruracil
1-allyl-3,5-diethyl-6-chlorouracil
1-allyl-6-chloro-3,5-diethylpyrimidine-2,4-dione
More...

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

BRN 0748567 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.8±30.7 °C
Index of Refraction: 1.546
Molar Refractivity: 63.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.22
ACD/KOC (pH 5.5): 507.15
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.22
ACD/KOC (pH 7.4): 507.15
Polar Surface Area: 41 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 198.8±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-007  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  221.3
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7777 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.671E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5206
   Biowin2 (Non-Linear Model)     :   0.0919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1588
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5197
 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):  0.00126 Pa (9.48E-006 mm Hg)
  Log Koa (Koawin est  ): 9.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.079 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0784 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.125 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.500300 E-17 cm3/molecule-sec
      Half-Life =     0.764 Days (at 7E11 mol/cm3)
      Half-Life =     18.332 Hrs
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.8
      Log Koc:  2.257 

 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 = 1.166 (BCF = 14.64)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.368E+005  hours   (3.487E+004 days)
    Half-Life from Model Lake : 9.129E+006  hours   (3.804E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00971         4.66         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement