ChemSpider 2D Image | 1,3,5-Triazine-2,4-diamine | C3H5N5

1,3,5-Triazine-2,4-diamine

  • Molecular FormulaC3H5N5
  • Average mass111.105 Da
  • Monoisotopic mass111.054497 Da
  • ChemSpider ID10005

More details:

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

1,3,5-Triazin-2,4-diamin [German] [ACD/IUPAC Name]
1,3,5-Triazine-2,4-diamine [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Triazine-2,4-diamine [French] [ACD/Index Name] [ACD/IUPAC Name]
2,4-DIAMINO-1,3,5-TRIAZINE
504-08-5 [RN]
MFCD00014598 [MDL number]
"1,3,5-TRIAZINE-2,4-DIAMINE"
[1,3,5]Triazine-2,4-diamine
[504-08-5] [RN]
1, 3-Benzenediol, 5-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1395/0062397 [DBID]
AI3-23954 [DBID]
AI3-51263 [DBID]
AIDS019762 [DBID]
AIDS-019762 [DBID]
BRN 1071903 [DBID]
C00727 [DBID]
c0155 [DBID]
CHEBI:16536 [DBID]
NSC 12441 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 447.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 254.9±11.2 °C
Index of Refraction: 1.717
Molar Refractivity: 29.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.31
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.47
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.01
Polar Surface Area: 91 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 115.3±3.0 dyne/cm
Molar Volume: 73.7±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.00655 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):  2.029e+005
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42697 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 :   5.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -7.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2367
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1913
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1068
 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):  0.873 Pa (0.00655 mm Hg)
  Log Koa (Koawin est  ): 7.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-006 
       Octanol/air (Koa) model:  5.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.000429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4026 E-12 cm3/molecule-sec
      Half-Life =    26.566 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.84
      Log Koc:  1.108 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+006  hours   (4.806E+004 days)
    Half-Life from Model Lake : 1.258E+007  hours   (5.243E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00747         638          1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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