ChemSpider 2D Image | 6-Benzyl-1,3,5-triazine-2,4-diamine | C10H11N5

6-Benzyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC10H11N5
  • Average mass201.228 Da
  • Monoisotopic mass201.101440 Da
  • ChemSpider ID15040

More details:

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

1,3,5-Triazine-2,4-diamine, 6-(phenylmethyl)- [ACD/Index Name]
1853-88-9 [RN]
217-449-5 [EINECS]
6-(Phenylmethyl)-1,3,5-triazine-2,4-diamine
6-Benzyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Benzyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Benzyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
1,3,5-Triazine, 2,4-diamino-6-benzyl-
2,4-DIAMINO-6-BENZYL-S-TRIAZINE
4-amino-6-benzyl-1,3,5-triazin-2-ylamine
More...

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

A0771/0036040 [DBID]
AG-205/40121018 [DBID]
AIDS019763 [DBID]
AIDS-019763 [DBID]
BAS 00268901 [DBID]
NSC4406 [DBID]
ZINC00050469 [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: 512.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 296.7±15.4 °C
Index of Refraction: 1.687
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.39
ACD/KOC (pH 5.5): 125.08
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.54
ACD/KOC (pH 7.4): 147.72
Polar Surface Area: 91 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 76.3±3.0 dyne/cm
Molar Volume: 153.1±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-007  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  962.4
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.718 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.449E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3765
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1859  (months      )
   Biowin4 (Primary Survey Model) :   3.2195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0997
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1786
 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):  0.00275 Pa (2.06E-005 mm Hg)
  Log Koa (Koawin est  ): 10.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.038 
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  0.462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2696 E-12 cm3/molecule-sec
      Half-Life =     1.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  876
      Log Koc:  2.943 

 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 = 0.469 (BCF = 2.944)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+007  hours   (7.255E+005 days)
    Half-Life from Model Lake : 1.899E+008  hours   (7.914E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000373        40.9         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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