ChemSpider 2D Image | 1,3,5-triazine-2,4-diol, 6-(diphenylamino)- | C15H12N4O2

1,3,5-triazine-2,4-diol, 6-(diphenylamino)-

  • Molecular FormulaC15H12N4O2
  • Average mass280.281 Da
  • Monoisotopic mass280.096039 Da
  • ChemSpider ID691007

More details:

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

1,3,5-Triazine-2,4(1H,3H)-dione, 6-(diphenylamino)- [ACD/Index Name]
1,3,5-triazine-2,4-diol, 6-(diphenylamino)-
6-(Diphenylamino)-1,3,5-triazin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
6-(Diphenylamino)-1,3,5-triazine-2,4(1H,3H)-dione [ACD/IUPAC Name]
6-(Diphénylamino)-1,3,5-triazine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
6-(diphenylamino)-1,3,5-triazine-2,4-diol
6-Diphenylamino-[1,3,5]triazine-2,4-diol

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

BAS 00313216 [DBID]
BIM-0014901.P001 [DBID]
CBMicro_014989 [DBID]
MLS000061147 [DBID]
SMR000069215 [DBID]
ZINC04946864 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 3.26
ACD/KOC (pH 5.5): 62.60
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.82
Polar Surface Area: 74 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 208.1±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-013  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  26.2
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.773E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -11.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8703
   Biowin2 (Non-Linear Model)     :   0.9326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0395
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  9.61E-009 Pa (7.21E-011 mm Hg)
  Log Koa (Koawin est  ): 15.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  312 
       Octanol/air (Koa) model:  396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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    :  1.316E+004
      Log Koc:  4.119 

 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 = 1.811 (BCF = 64.69)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.551E+010  hours   (1.48E+009 days)
    Half-Life from Model Lake : 3.874E+011  hours   (1.614E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00418         1.27         1000       
   Water     12.5            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.517           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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