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Search term: KLCSZLKQTXQCTD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,4-Diamino-5,6-dihydro-6,6-dimethyl-5-(4'-methoxyphenyl)-s-triazine | C12H17N5O

2,4-Diamino-5,6-dihydro-6,6-dimethyl-5-(4'-methoxyphenyl)-s-triazine

  • Molecular FormulaC12H17N5O
  • Average mass247.296 Da
  • Monoisotopic mass247.143311 Da
  • ChemSpider ID80187

More details:

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

1-(4-Methoxyphenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-6,6-diméthyl-1,6-dihydro-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
1,3,5-Triazine-2,4-diamine, 1,6-dihydro-1-(4-methoxyphenyl)-6,6-dimethyl- [ACD/Index Name]
2,4-Diamino-5,6-dihydro-6,6-dimethyl-5-(4'-methoxyphenyl)-s-triazine
1-(4-Methoxyphenyl)-1,6-dihydro-6,6-dimethyl-1, 3,5-triazine-2,4-diamine
1-(4-Methoxy-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
21316-30-3 [RN]
2218-74-8 [RN]
22748-58-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS007025 [DBID]
AIDS-007025 [DBID]
AIDS008718 [DBID]
AIDS-008718 [DBID]
NSC 19732 [DBID]
NSC19732 [DBID]
NSC525286 [DBID]
ZINC01842830 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.4±29.3 °C
Index of Refraction: 1.627
Molar Refractivity: 68.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 191.8±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) =  0.40
    Log Kow (Exper. database match) =  0.40
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
    Subcooled liquid VP: 2.34E-005 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):  1.115e+004
       log Kow used: 0.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (exp database)
  Log Kaw used:  -11.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5778
   Biowin2 (Non-Linear Model)     :   0.5055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2734
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0594
 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):  0.00312 Pa (2.34E-005 mm Hg)
  Log Koa (Koawin est  ): 12.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0336 
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.9352 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1558
      Log Koc:  3.192 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (expkow database)

 Volatilization from Water:
    Henry LC:  4.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+010  hours   (8.901E+008 days)
    Half-Life from Model Lake :  2.33E+011  hours   (9.71E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.16e-007       1.51         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

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