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Search term: VECGPYYDRAAGSV-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | MFCD00854790 | C18H12N2O4

MFCD00854790

  • Molecular FormulaC18H12N2O4
  • Average mass320.299 Da
  • Monoisotopic mass320.079712 Da
  • ChemSpider ID2408244

More details:






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

2-Amino-4-(5-methyl-2-furyl)-5-oxo-4H,5H-pyrano[3,2-c]chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(5-methyl-2-furyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(5-méthyl-2-furyl)-5-oxo-4H,5H-pyrano[3,2-c]chromène-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(5-methylfuran-2-yl)-5-oxo-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
4H,5H-Pyrano[3,2-c][1]benzopyran-3-carbonitrile, 2-amino-4-(5-methyl-2-furanyl)-5-oxo- [ACD/Index Name]
MFCD00854790
(4R)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
2-amino-4-(5-methyl(2-furyl))-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_001031 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 627.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.0±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.68
ACD/KOC (pH 5.5): 861.82
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.98
ACD/KOC (pH 7.4): 864.82
Polar Surface Area: 98 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 218.2±5.0 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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  2069
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18225 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.281E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -9.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9920
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2904
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0977
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 11.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  0.0879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2582 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.706875 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.007 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2343
      Log Koc:  3.370 

 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 = 0.560 (BCF = 3.627)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.516E+008  hours   (1.465E+007 days)
    Half-Life from Model Lake : 3.836E+009  hours   (1.598E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00302         0.78         1000       
   Water     30.6            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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