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Search term: DCECXXVEKNNRNY-UHFFFAOYSA-N (Found by synonym)

ChemSpider 2D Image | 2-Amino-6-(hydroxymethyl)-4-(1-naphthyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile | C20H14N2O4

2-Amino-6-(hydroxymethyl)-4-(1-naphthyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile

  • Molecular FormulaC20H14N2O4
  • Average mass346.336 Da
  • Monoisotopic mass346.095367 Da
  • ChemSpider ID2046891

More details:






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

2-Amino-6-(hydroxymethyl)-4-(1-naphthyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-(hydroxymethyl)-4-(1-naphthyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-(hydroxyméthyl)-4-(1-naphtyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[3,2-b]pyran-3-carbonitrile, 2-amino-4,8-dihydro-6-(hydroxymethyl)-4-(1-naphthalenyl)-8-oxo- [ACD/Index Name]
194282-58-1 [RN]
2-amino-6-(hydroxymethyl)-4-(naphthalen-1-yl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile
2-amino-6-(hydroxymethyl)-4-naphthalen-1-yl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
2-amino-6-(hydroxymethyl)-4-naphthyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
AC1MCCG1
AGN-PC-0KKRC4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/41928808 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 739.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 401.1±32.9 °C
Index of Refraction: 1.736
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.08
ACD/KOC (pH 5.5): 253.87
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.13
ACD/KOC (pH 7.4): 254.73
Polar Surface Area: 106 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 233.6±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-012 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):  8001
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5223e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -14.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5690
   Biowin2 (Non-Linear Model)     :   0.1452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1719
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5572
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 15.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.5693 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.844375 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.853 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.52
      Log Koc:  1.022 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.095E+013  hours   (8.731E+011 days)
    Half-Life from Model Lake : 2.286E+014  hours   (9.525E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000651        0.699        1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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