ChemSpider 2D Image | bamaquimast | C16H21N3O3

bamaquimast

  • Molecular FormulaC16H21N3O3
  • Average mass303.356 Da
  • Monoisotopic mass303.158295 Da
  • ChemSpider ID160705

More details:

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

135779-82-7 [RN]
2(1H)-Quinoxalinone, 3-[3-[[(methylamino)carbonyl]oxy]propyl]-1-propyl- [ACD/Index Name]
3-(3-Hydroxypropyl)-1-propyl-2(1H)-quinoxalinone Methylcarbamate (Ester)
3-(3-Oxo-4-propyl-3,4-dihydro-2-chinoxalinyl)propyl-methylcarbamat [German] [ACD/IUPAC Name]
3-(3-Oxo-4-propyl-3,4-dihydro-2-quinoxalinyl)propyl methylcarbamate [ACD/IUPAC Name]
3-(3-oxo-4-propyl-3,4-dihydroquinoxalin-2-yl)propyl methylcarbamate
3-(3-oxo-4-propyl-3,4-dihydroquinoxalin-2-yl)propyl N-methylcarbamate
5MZ70CT96H
bamaquimast [INN]
bamaquimast [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7573 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.579
    Molar Refractivity: 84.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.29
    ACD/KOC (pH 5.5): 390.38
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.29
    ACD/KOC (pH 7.4): 390.38
    Polar Surface Area: 71 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 252.7±7.0 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 5.54E-007 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):  200.5
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8928
   Biowin2 (Non-Linear Model)     :   0.9170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1427
 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):  7.39E-005 Pa (5.54E-007 mm Hg)
  Log Koa (Koawin est  ): 9.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0406 
       Octanol/air (Koa) model:  0.000483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.595 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  0.0372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7748 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2719
      Log Koc:  3.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.894 (BCF = 7.827)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.985E+005  hours   (2.91E+004 days)
    Half-Life from Model Lake :  7.62E+006  hours   (3.175E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.0361          7.38         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.0945          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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