ChemSpider 2D Image | Virstatin | C16H13NO4

Virstatin

  • Molecular FormulaC16H13NO4
  • Average mass283.279 Da
  • Monoisotopic mass283.084473 Da
  • ChemSpider ID128749

More details:






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

1H-Benz[de]isoquinoline-2(3H)-butanoic acid, 1,3-dioxo- [ACD/Index Name]
4-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)butansäure [German] [ACD/IUPAC Name]
4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoic acid [ACD/IUPAC Name]
Acide 4-(1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)butanoïque [French] [ACD/IUPAC Name]
Virstatin [Wiki]
[88909-96-0]
1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-butanoic acid
1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-butyric acid
1,3-dioxo-1H-benz[de]isoquinoline-2(3H)-butanoic acid
1H-Benz(de)isoquinoline-2(3H)-butanoic acid, 1,3-dioxo-
More...

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

AI-204/31727008 [DBID]
BAS 00114818 [DBID]
CBDivE_001858 [DBID]
CBDivE_003272 [DBID]
CBMicro_014897 [DBID]
DivK1c_007024 [DBID]
KBio1_001968 [DBID]
KBio3_002220 [DBID]
SPBio_000498 [DBID]
SpecPlus_000928 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.3±25.4 °C
Index of Refraction: 1.672
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 32.75
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 201.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-009 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):  9.815
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -11.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6854
   Biowin2 (Non-Linear Model)     :   0.4083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8246  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2481
   Biowin6 (MITI Non-Linear Model):   0.0753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5282
 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):  2.13E-007 Pa (1.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.1 
       Octanol/air (Koa) model:  57.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8044 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.79
      Log Koc:  1.714 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.434E+010  hours   (1.431E+009 days)
    Half-Life from Model Lake : 3.746E+011  hours   (1.561E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000453        8.33         1000       
   Water     19              360          1000       
   Soil      80.9            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 749 hr




                    

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