ChemSpider 2D Image | XY2969000 | C3H4N4

XY2969000

  • Molecular FormulaC3H4N4
  • Average mass96.091 Da
  • Monoisotopic mass96.043594 Da
  • ChemSpider ID63880

More details:

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

1,2,4-Triazin-3-amin [German] [ACD/IUPAC Name]
1,2,4-triazin-3-amine [ACD/Index Name] [ACD/IUPAC Name]
1,2,4-Triazin-3-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
1120-99-6 [RN]
214-324-7 [EINECS]
3-Amino-1,2,4-triazine
XY2969000
"1,2,4-TRIAZIN-3-AMINE"
[1120-99-6] [RN]
1,​2,​4-​triazin-​3-​amine
More...

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

MFCD00006459 [DBID]
100625_ALDRICH [DBID]
AI3-61002 [DBID]
AO-040/25080001 [DBID]
NSC203233 [DBID]
ZINC01737540 [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: 311.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 168.0±10.4 °C
Index of Refraction: 1.610
Molar Refractivity: 24.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.49
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.65
Polar Surface Area: 65 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 83.1±3.0 dyne/cm
Molar Volume: 71.4±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000604  (Modified Grain method)
    MP  (exp database):  175.5 deg C
    Subcooled liquid VP: 0.022 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):  1e+006
       log Kow used: -1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7087e+005 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 :   1.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.637E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -4.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4680
   Biowin2 (Non-Linear Model)     :   0.4347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2850
   Biowin6 (MITI Non-Linear Model):   0.2254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 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):  2.93 Pa (0.022 mm Hg)
  Log Koa (Koawin est  ): 3.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  2.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-005 
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  2.28E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2811 E-12 cm3/molecule-sec
      Half-Life =     1.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.925
      Log Koc:  0.899 

 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: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      386.2  hours   (16.09 days)
    Half-Life from Model Lake :       4295  hours   (179 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            31           1000       
   Water     46.8            360          1000       
   Soil      50.1            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 355 hr

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