ChemSpider 2D Image | LD 688 | C23H21N3O

LD 688

  • Molecular FormulaC23H21N3O
  • Average mass355.432 Da
  • Monoisotopic mass355.168457 Da
  • ChemSpider ID9477685

  • Double-bond stereo - Double-bond stereo

More details:

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

{2-Methyl-6-[(E)-2-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]chinolin-9-yl)vinyl]-4H-pyran-4-yliden}malononitril [German] [ACD/IUPAC Name]
{2-Méthyl-6-[(E)-2-(2,3,6,7-tétrahydro-1H,5H-pyrido[3,2,1-ij]quinoléin-9-yl)vinyl]-4H-pyran-4-ylidène}malononitrile [French] [ACD/IUPAC Name]
{2-Methyl-6-[(E)-2-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)vinyl]-4H-pyran-4-ylidene}malononitrile [ACD/IUPAC Name]
51325-95-2 [RN]
LD 688
Propanedinitrile, 2-[2-methyl-6-[(E)-2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]- [ACD/Index Name]
(E)-2-(2-methyl-6-(2-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)vinyl)-4H-pyran-4-ylidene)malononitrile
[51325-95-2] [RN]
2-(2-(2-(1,2,3,5,6,7-Hexahydropyrido[3,2,1-ij]quinolin-9-yl)vinyl)-6-methyl-4H-pyran-4-ylidene)malononitrile
2-[2-[(E)-2-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.7±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 47.83
ACD/KOC (pH 5.5): 304.22
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 361.76
ACD/KOC (pH 7.4): 2300.76
Polar Surface Area: 60 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 282.7±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  0.006595
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -8.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7490
   Biowin2 (Non-Linear Model)     :   0.9400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8358  (months      )
   Biowin4 (Primary Survey Model) :   2.7697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2762
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7842
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9430 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.733163 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.826 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.129E+004
      Log Koc:  4.616 

 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 = 4.417 (BCF = 2.611e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+007  hours   (6.542E+005 days)
    Half-Life from Model Lake : 1.713E+008  hours   (7.137E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.0072          0.848        1000       
   Water     1.73            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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