ChemSpider 2D Image | aspergillic acid | C12H20N2O3

aspergillic acid

  • Molecular FormulaC12H20N2O3
  • Average mass240.299 Da
  • Monoisotopic mass240.147400 Da
  • ChemSpider ID66328

More details:






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

1-Hydroxy-6-(2-hydroxy-2-butanyl)-3-isobutyl-2(1H)-pyrazinon [German] [ACD/IUPAC Name]
1-Hydroxy-6-(2-hydroxy-2-butanyl)-3-isobutyl-2(1H)-pyrazinone [ACD/IUPAC Name]
1-Hydroxy-6-(2-hydroxy-2-butanyl)-3-isobutyl-2(1H)-pyrazinone [French] [ACD/IUPAC Name]
1-Hydroxy-6-(2-hydroxybutan-2-yl)-3-isobutylpyrazin-2(1H)-one
2(1H)-Pyrazinone, 1-hydroxy-6-(1-hydroxy-1-methylpropyl)-3-(2-methylpropyl)- [ACD/Index Name]
4562-39-4 [RN]
aspergillic acid
Hydroxyaspergillic acid
19833-47-7 [RN]
1-hydroxy-6-(1-hydroxy-1-methylpropyl)-3-(2-methylpropyl)-2(1H)-pyrazinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8RNT8K95EZ [DBID]
UNII:8RNT8K95EZ [DBID]
BRN 0655115 [DBID]
NCI60_000625 [DBID]
NSC 127445 [DBID]
NSC127445 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.9±6.0 kJ/mol
Flash Point: 189.5±25.7 °C
Index of Refraction: 1.538
Molar Refractivity: 64.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.51
ACD/KOC (pH 5.5): 82.83
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.17
Polar Surface Area: 73 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 206.6±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    Subcooled liquid VP: 4.02E-008 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):  566.1
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.875E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -11.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4492
   Biowin2 (Non-Linear Model)     :   0.1065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0038
 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):  5.36E-006 Pa (4.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.56 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8584 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205
      Log Koc:  2.312 

 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 = 0.810 (BCF = 6.453)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.776E+010  hours   (1.156E+009 days)
    Half-Life from Model Lake : 3.028E+011  hours   (1.262E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       8.45e-006       4.32         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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