PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | N2-(m-tolyl)-1,3,5-triazine-2,4-diamine | C10H11N5

N2-(m-tolyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC10H11N5
  • Average mass201.228 Da
  • Monoisotopic mass201.101440 Da
  • ChemSpider ID820965

More details:






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

1,3,5-triazine-2,4-diamine, N2-(3-methylphenyl)- [ACD/Index Name]
N-(3-Methylphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-(3-Méthylphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
(4-amino(1,3,5-triazin-2-yl))(3-methylphenyl)amine
1,3,5-triazine-2,4-diamine, N-(3-methylphenyl)-
2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
MFCD01569368
N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-m-Tolyl-[1,3,5]triazine-2,4-diamine

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

ZINC00541523 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.8±26.8 °C
Index of Refraction: 1.693
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.15
ACD/KOC (pH 5.5): 126.05
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.44
ACD/KOC (pH 7.4): 131.99
Polar Surface Area: 77 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 71.2±3.0 dyne/cm
Molar Volume: 153.7±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-006  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  354.8
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -7.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2484
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1639  (months      )
   Biowin4 (Primary Survey Model) :   3.2146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0025
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6467
 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):  0.00872 Pa (6.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  0.00507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (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 = 0.860 (BCF = 7.24)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.548E+006  hours   (1.062E+005 days)
    Half-Life from Model Lake : 2.779E+007  hours   (1.158E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00187         1.28         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.25e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement