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Search term: 17584-12-2 (Found by approved synonym)
ChemSpider 2D Image | XY3177100 | C5H8N4

XY3177100

  • Molecular FormulaC5H8N4
  • Average mass124.144 Da
  • Monoisotopic mass124.074898 Da
  • ChemSpider ID78628

More details:

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

1,2,4-Triazin-3-amine, 5,6-dimethyl- [ACD/Index Name]
17584-12-2 [RN]
241-552-4 [EINECS]
3-AMINO-5,6-DIMETHYL-1,2,4-TRIAZINE
5,6-Dimethyl-1,2,4-triazin-3-amin [German] [ACD/IUPAC Name]
5,6-Dimethyl-1,2,4-triazin-3-amine [ACD/IUPAC Name]
5,6-Diméthyl-1,2,4-triazin-3-amine [French] [ACD/IUPAC Name]
dimethyl-1,2,4-triazin-3-amine
XY3177100
(5,6-dimethyl-1,2,4-triazin-3-yl)amine
More...

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

MFCD00006460 [DBID]
Y36ASR52NU [DBID]
133469_ALDRICH [DBID]
AI3-60314 [DBID]
BRN 0118790 [DBID]
MLS000078838 [DBID]
NSC 55646 [DBID]
NSC55646 [DBID]
NSC9443 [DBID]
SMR000038565 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 325.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 176.5±15.9 °C
Index of Refraction: 1.576
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.92
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.62
Polar Surface Area: 65 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 103.9±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000821  (Modified Grain method)
    Subcooled liquid VP: 0.00399 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):  1.073e+005
       log Kow used: -0.05 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65623 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -4.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5640
   Biowin2 (Non-Linear Model)     :   0.6208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2680
   Biowin6 (MITI Non-Linear Model):   0.1584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1853
 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):  0.532 Pa (0.00399 mm Hg)
  Log Koa (Koawin est  ): 4.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-006 
       Octanol/air (Koa) model:  2.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  2.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7735 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.22
      Log Koc:  1.327 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      361.6  hours   (15.06 days)
    Half-Life from Model Lake :       4038  hours   (168.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.825           9.59         1000       
   Water     54.3            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 552 hr

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