ChemSpider 2D Image | 10-(3,5-Dichlorophenyl)-3,7,8-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione | C19H14Cl2N4O2

10-(3,5-Dichlorophenyl)-3,7,8-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione

  • Molecular FormulaC19H14Cl2N4O2
  • Average mass401.246 Da
  • Monoisotopic mass400.049377 Da
  • ChemSpider ID169369

More details:






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

10-(3,5-Dichlorophenyl)-3,7,8-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione [ACD/IUPAC Name]
10-(3,5-Dichlorophényl)-3,7,8-triméthylbenzo[g]ptéridine-2,4(3H,10H)-dione [French] [ACD/IUPAC Name]
10-(3,5-Dichlorphenyl)-3,7,8-trimethylbenzo[g]pteridin-2,4(3H,10H)-dion [German] [ACD/IUPAC Name]
Benzo[g]pteridine-2,4(3H,10H)-dione, 10-(3,5-dichlorophenyl)-3,7,8-trimethyl- [ACD/Index Name]
10-(3,5-dichlorophenyl)-3,7,8-trimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
10-(3,5-dichlorophenyl)-3,7,8-trimethylbenzo[g]pteridine-2,4-dione
10-(3',5'-Dichlorophenyl)-3-methylflavin
10-Dcpmf
119237-62-6 [RN]
139504-68-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 566.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.3±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 512.33
ACD/KOC (pH 5.5): 3027.62
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 512.33
ACD/KOC (pH 7.4): 3027.62
Polar Surface Area: 65 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 265.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  0.3314
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -9.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3010
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7496  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3448
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2687
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 13.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.714E+005
      Log Koc:  5.570 

 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 = 2.869 (BCF = 739)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.984E+007  hours   (2.493E+006 days)
    Half-Life from Model Lake : 6.528E+008  hours   (2.72E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0104          1.27         1000       
   Water     5.19            4.32e+003    1000       
   Soil      84              8.64e+003    1000       
   Sediment  10.8            3.89e+004    0          
     Persistence Time: 5.28e+003 hr




                    

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