ChemSpider 2D Image | Benzobamil | C18H22N2O4

Benzobamil

  • Molecular FormulaC18H22N2O4
  • Average mass330.378 Da
  • Monoisotopic mass330.157959 Da
  • ChemSpider ID141342

More details:

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

1-Benzoyl-5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1-Benzoyl-5-éthyl-5-(3-méthylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1-Benzoyl-5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-benzoyl-5-ethyl-5-(3-methylbutyl)- [ACD/Index Name]
7279-57-4 [RN]
Benzobamil
1-BENZOYL-5-ETHYL-5-(3-METHYLBUTYL)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE
3-Benzoyl-5-ethyl-5-isoamylbarbituric acid
94407-04-2 [RN]
Benzamyl

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.532
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.72
ACD/KOC (pH 5.5): 1090.58
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 25.28
ACD/KOC (pH 7.4): 219.32
Polar Surface Area: 84 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 283.5±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-015  (Modified Grain method)
    Subcooled liquid VP: 2.55E-012 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):  6.953
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -13.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5344
   Biowin2 (Non-Linear Model)     :   0.1670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0632
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0837
 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):  3.4E-010 Pa (2.55E-012 mm Hg)
  Log Koa (Koawin est  ): 17.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+003 
       Octanol/air (Koa) model:  4.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2015 E-12 cm3/molecule-sec
      Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  800.4
      Log Koc:  2.903 

 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 = 2.066 (BCF = 116.4)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+012  hours   (8.181E+010 days)
    Half-Life from Model Lake : 2.142E+013  hours   (8.925E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00286         15.8         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement