Found 517 results

Search term: MF = 'C_{16}H_{10}Cl_{2}N_{2}O_{3}'
ChemSpider 2D Image | 2-Amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile | C16H10Cl2N2O3

2-Amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile

  • Molecular FormulaC16H10Cl2N2O3
  • Average mass349.168 Da
  • Monoisotopic mass348.006836 Da
  • ChemSpider ID2372159

More details:

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

2-Amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(2,6-dichlorophényl)-7-méthyl-5-oxo-4H,5H-pyrano[4,3-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(2,6-dichlorphenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
4H,5H-Pyrano[4,3-b]pyran-3-carbonitrile, 2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo- [ACD/Index Name]
(4S)-2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
220986-43-6 [RN]
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4,5-dihydropyrano[4,3-b]pyran-3-carbonitrile
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[3,2-c]pyran-3-carbonitrile
2-Amino-4-(2,6-dichloro-phenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonit rile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0566/0026138 [DBID]
AK-968/10143020 [DBID]
BAS 00779724 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 581.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.6±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.80
    ACD/KOC (pH 5.5): 1132.58
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 130.04
    ACD/KOC (pH 7.4): 1134.68
    Polar Surface Area: 85 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 225.0±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  1012
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5944.2 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 :   1.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.357E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -8.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5588
   Biowin2 (Non-Linear Model)     :   0.7312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0131  (months      )
   Biowin4 (Primary Survey Model) :   3.1421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1573
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3973
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 10.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  0.00368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.5471 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.279373 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.141 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1042
      Log Koc:  3.018 

 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 = 0.684 (BCF = 4.831)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+007  hours   (4.426E+005 days)
    Half-Life from Model Lake : 1.159E+008  hours   (4.828E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0195          0.565        1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.2            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 1.13e+003 hr

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