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Search term: MF = 'C_{21}H_{16}Cl_{2}N_{2}O_{3}'
ChemSpider 2D Image | 3-Butyl-7-chloro-2-(4-chlorophenyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione | C21H16Cl2N2O3

3-Butyl-7-chloro-2-(4-chlorophenyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione

  • Molecular FormulaC21H16Cl2N2O3
  • Average mass415.269 Da
  • Monoisotopic mass414.053802 Da
  • ChemSpider ID1431902

More details:

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

3-Butyl-7-chlor-2-(4-chlorphenyl)-4H-chromeno[2,3-d]pyrimidin-4,5(3H)-dion [German] [ACD/IUPAC Name]
3-Butyl-7-chloro-2-(4-chlorophenyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione [ACD/IUPAC Name]
3-Butyl-7-chloro-2-(4-chlorophényl)-4H-chroméno[2,3-d]pyrimidine-4,5(3H)-dione [French] [ACD/IUPAC Name]
4H-[1]Benzopyrano[2,3-d]pyrimidine-4,5(3H)-dione, 3-butyl-7-chloro-2-(4-chlorophenyl)- [ACD/Index Name]
3-Butyl-6-chloro-2-(4-chloro-phenyl)-3H-9-oxa-1,3-diaza-anthracene-4,10-dione
3-butyl-7-chloro-2-(4-chlorophenyl)-3-hydrochromeno[2,3-d]pyrimidine-4,5-dione
3-butyl-7-chloro-2-(4-chlorophenyl)chromeno[2,3-d]pyrimidine-4,5-dione
883953-20-6 [RN]

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

ZINC02208160 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 524.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 108.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 492.73
    ACD/KOC (pH 5.5): 2944.26
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 492.73
    ACD/KOC (pH 7.4): 2944.26
    Polar Surface Area: 59 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 290.7±7.0 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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-012  (Modified Grain method)
    Subcooled liquid VP: 9.25E-010 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):  0.01223
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.984E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -12.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2341
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1147  (months      )
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0701
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7195
 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):  1.23E-007 Pa (9.25E-010 mm Hg)
  Log Koa (Koawin est  ): 18.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.3 
       Octanol/air (Koa) model:  1.71E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8138 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.390830 E-17 cm3/molecule-sec
      Half-Life =     0.479 Days (at 7E11 mol/cm3)
      Half-Life =     11.504 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6176
      Log Koc:  3.791 

 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 = 4.082 (BCF = 1.208e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.09E+011  hours   (8.706E+009 days)
    Half-Life from Model Lake : 2.279E+012  hours   (9.498E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       2.15e-005       2.31         1000       
   Water     1.97            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 5.53e+003 hr

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