ChemSpider 2D Image | 2,4-Dichloro-N-(5H-chromeno[4,3-d]pyrimidin-2-yl)benzamide | C18H11Cl2N3O2

2,4-Dichloro-N-(5H-chromeno[4,3-d]pyrimidin-2-yl)benzamide

  • Molecular FormulaC18H11Cl2N3O2
  • Average mass372.205 Da
  • Monoisotopic mass371.022827 Da
  • ChemSpider ID3514739

More details:

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

2,4-Dichlor-N-(5H-chromeno[4,3-d]pyrimidin-2-yl)benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-(5H-chromeno[4,3-d]pyrimidin-2-yl)benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-(5H-chroméno[4,3-d]pyrimidin-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-(5H-[1]benzopyrano[4,3-d]pyrimidin-2-yl)-2,4-dichloro- [ACD/Index Name]
2,4-dichloro-N-(5H-chromeno[4,3-d]pyrimidin-2-yl)benzenecarboxamide
2,4-dichloro-N-{5H-chromeno[4,3-d]pyrimidin-2-yl}benzamide
866048-81-9 [RN]
MFCD04125751 [MDL number]

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

MLS000327487 [DBID]
SMR000180435 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.707
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1663.92
    ACD/KOC (pH 5.5): 7034.84
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1633.92
    ACD/KOC (pH 7.4): 6908.00
    Polar Surface Area: 64 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 246.3±3.0 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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.04914
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2906 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5476
   Biowin2 (Non-Linear Model)     :   0.2029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8511  (months      )
   Biowin4 (Primary Survey Model) :   3.2626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0509
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1291
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 14.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  90.4 
   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 =  22.1530 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3017
      Log Koc:  3.480 

 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 = 2.776 (BCF = 597.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.254E+008  hours   (2.189E+007 days)
    Half-Life from Model Lake : 5.731E+009  hours   (2.388E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0118          11.6         1000       
   Water     7.84            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  7.92            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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