ChemSpider 2D Image | 3-[(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-(6-methoxy-2-naphthyl)-5-methyl-2,4-imidazolidinedione | C25H23N7O3

3-[(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-(6-methoxy-2-naphthyl)-5-methyl-2,4-imidazolidinedione

  • Molecular FormulaC25H23N7O3
  • Average mass469.495 Da
  • Monoisotopic mass469.186249 Da
  • ChemSpider ID10994978

More details:

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

2,4-Imidazolidinedione, 3-[[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]methyl]-5-(6-methoxy-2-naphthalenyl)-5-methyl- [ACD/Index Name]
3-[(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-(6-methoxy-2-naphthyl)-5-methyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
3-[(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-(6-methoxy-2-naphthyl)-5-methyl-2,4-imidazolidinedione [ACD/IUPAC Name]
3-[(4-Amino-6-anilino-1,3,5-triazin-2-yl)méthyl]-5-(6-méthoxy-2-naphtyl)-5-méthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.713
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 143.12
ACD/KOC (pH 5.5): 1186.52
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 34.50
ACD/KOC (pH 7.4): 286.01
Polar Surface Area: 135 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 335.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  761.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-018  (Modified Grain method)
    Subcooled liquid VP: 3.63E-015 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):  0.4124
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00070161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.663E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -18.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1421
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3976  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5848
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9520
 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):  4.84E-013 Pa (3.63E-015 mm Hg)
  Log Koa (Koawin est  ): 22.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+006 
       Octanol/air (Koa) model:  6.65E+009 
   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 = 262.6957 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.316 Min
   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    :  2.689E+005
      Log Koc:  5.430 

 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 = 2.076 (BCF = 119.3)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+017  hours   (5.6E+015 days)
    Half-Life from Model Lake : 1.466E+018  hours   (6.109E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.11e-005       0.977        1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.82            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

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