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ChemSpider 2D Image | 10-(3-Chlorobenzyl)-7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione | C19H15ClN4O2

10-(3-Chlorobenzyl)-7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione

  • Molecular FormulaC19H15ClN4O2
  • Average mass366.801 Da
  • Monoisotopic mass366.088348 Da
  • ChemSpider ID113394

More details:






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

10-(3-Chlorbenzyl)-7,8-dimethylbenzo[g]pteridin-2,4(3H,10H)-dion [German] [ACD/IUPAC Name]
10-(3-Chlorobenzyl)-7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione [ACD/IUPAC Name]
10-(3-Chlorobenzyl)-7,8-diméthylbenzo[g]ptéridine-2,4(3H,10H)-dione [French] [ACD/IUPAC Name]
Benzo[g]pteridine-2,4(3H,10H)-dione, 10-[(3-chlorophenyl)methyl]-7,8-dimethyl- [ACD/Index Name]
10-[(3-CHLOROPHENYL)METHYL]-7,8-DIMETHYL-2H,3H,4H,10H-BENZO[G]PTERIDINE-2,4-DIONE
10-[(3-CHLOROPHENYL)METHYL]-7,8-DIMETHYL-3H-BENZO[G]PTERIDINE-2,4-DIONE
65424-64-8 [RN]
67873-91-0 [RN]
7,8-Dcbi
7,8-Dimethyl-10-(3-chlorobenzyl)isoalloxazine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.717
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.46
ACD/KOC (pH 5.5): 1180.64
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.00
ACD/KOC (pH 7.4): 1176.64
Polar Surface Area: 74 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 251.4±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.67E-011 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):  2.685
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.950E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -9.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4998
   Biowin2 (Non-Linear Model)     :   0.0447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0323  (months      )
   Biowin4 (Primary Survey Model) :   3.0161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2964
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8896
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 13.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  10.3 
   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 = 209.9582 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 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    :  2.455E+005
      Log Koc:  5.390 

 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 = 2.240 (BCF = 173.9)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+008  hours   (1.207E+007 days)
    Half-Life from Model Lake : 3.161E+009  hours   (1.317E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0318          1.22         1000       
   Water     13.3            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  2.57            1.3e+004     0          
     Persistence Time: 1.71e+003 hr




                    

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