ChemSpider 2D Image | 10-(2,4-Dichlorophenyl)-3-methylbenzo[g]pteridine-2,4(3H,10H)-dione | C17H10Cl2N4O2

10-(2,4-Dichlorophenyl)-3-methylbenzo[g]pteridine-2,4(3H,10H)-dione

  • Molecular FormulaC17H10Cl2N4O2
  • Average mass373.193 Da
  • Monoisotopic mass372.018066 Da
  • ChemSpider ID321384

More details:

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

10-(2,4-Dichlorophenyl)-3-methylbenzo[g]pteridine-2,4(3H,10H)-dione [ACD/IUPAC Name]
10-(2,4-Dichlorophényl)-3-méthylbenzo[g]ptéridine-2,4(3H,10H)-dione [French] [ACD/IUPAC Name]
10-(2,4-Dichlorphenyl)-3-methylbenzo[g]pteridin-2,4(3H,10H)-dion [German] [ACD/IUPAC Name]
Benzo[g]pteridine-2,4(3H,10H)-dione, 10-(2,4-dichlorophenyl)-3-methyl- [ACD/Index Name]
10-(2,4-Dichloro-phenyl)-3-methyl-10H-benzo[g]pteridine-2,4-dione
10-(2',4'-dichlorophenyl)-3-methylflavin

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

AIDS050969 [DBID]
AIDS-050969 [DBID]
NCI60_007929 [DBID]
NSC625537 [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: 529.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.3±32.9 °C
Index of Refraction: 1.745
Molar Refractivity: 95.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.11
ACD/KOC (pH 5.5): 1013.82
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.11
ACD/KOC (pH 7.4): 1013.82
Polar Surface Area: 65 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 235.5±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  4.245
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.830E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -9.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2050
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9612  (months      )
   Biowin4 (Primary Survey Model) :   2.9786  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3278
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7160
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 12.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.8191 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 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    :  1.416E+005
      Log Koc:  5.151 

 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 = 2.026 (BCF = 106.1)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.025E+007  hours   (2.927E+006 days)
    Half-Life from Model Lake : 7.664E+008  hours   (3.193E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0285          1.47         1000       
   Water     12.6            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.2             1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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