ChemSpider 2D Image | cribrostatin 3 | C16H16N2O4

cribrostatin 3

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID8101976

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Méthyl-2-buténoate de (7-amino-6-méthyl-5,8-dioxo-5,8-dihydro-1-isoquinoléinyl)méthyle [French] [ACD/IUPAC Name]
(7-Amino-6-methyl-5,8-dioxo-5,8-dihydro-1-isochinolinyl)methyl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(7-Amino-6-methyl-5,8-dioxo-5,8-dihydro-1-isoquinolinyl)methyl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(7-Amino-6-methyl-5,8-dioxo-5,8-dihydroisoquinolin-1-yl)methyl (2Z)-2-methylbut-2-enoate
2-Butenoic acid, 2-methyl-, (7-amino-5,8-dihydro-6-methyl-5,8-dioxo-1-isoquinolinyl)methyl ester, (2Z)- [ACD/Index Name]
cribrostatin 3
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500613/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.8±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.95
ACD/KOC (pH 5.5): 153.54
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.95
ACD/KOC (pH 7.4): 153.54
Polar Surface Area: 99 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 235.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  3843
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3664e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Methacrylates
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -14.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7917
   Biowin2 (Non-Linear Model)     :   0.8005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3659
   Biowin6 (MITI Non-Linear Model):   0.0709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5321
 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):  7.21E-005 Pa (5.41E-007 mm Hg)
  Log Koa (Koawin est  ): 16.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0416 
       Octanol/air (Koa) model:  6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.6 
       Mackay model           :  0.769 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7557 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.078 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.6
      Log Koc:  2.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.178 (BCF = 0.6637)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.72E+013  hours   (7.165E+011 days)
    Half-Life from Model Lake : 1.876E+014  hours   (7.817E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.89e-009       1.82         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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