ChemSpider 2D Image | XY3193000 | C5H8N4O

XY3193000

  • Molecular FormulaC5H8N4O
  • Average mass140.143 Da
  • Monoisotopic mass140.069809 Da
  • ChemSpider ID14716

More details:

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

1,3,5-Triazin-2(1H)-imine, 6-methoxy-4-methyl- [ACD/Index Name]
1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- [ACD/Index Name]
1668-54-8 [RN]
216-790-7 [EINECS]
2-Amino-4-methoxy-6-methyl-s-triazine
4-Methoxy-6-methyl-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-Methoxy-6-methyl-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-Méthoxy-6-méthyl-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
6-Methoxy-4-methyl-1,3,5-triazin-2(1H)-imin [German] [ACD/IUPAC Name]
6-Methoxy-4-methyl-1,3,5-triazin-2(1H)-imine [ACD/IUPAC Name]
More...

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

395VJ06RC4 [DBID]
CV 399 [DBID]
MFCD00052764 [DBID]
522996_ALDRICH [DBID]
AG-664/25040005 [DBID]
BRN 0608250 [DBID]
CCRIS 4693 [DBID]
CGA 150829 [DBID]
EU-0034780 [DBID]
UNII:395VJ06RC4 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 346.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.3±23.2 °C
Index of Refraction: 1.563
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.27
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.24
Polar Surface Area: 74 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 111.7±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-005  (Modified Grain method)
    MP  (exp database):  258-261 deg C
    Subcooled liquid VP: 0.0112 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):  6982
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1686e+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 :   9.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.452E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -4.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6432
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4914
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2067
 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):  1.49 Pa (0.0112 mm Hg)
  Log Koa (Koawin est  ): 5.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-006 
       Octanol/air (Koa) model:  1.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-005 
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  9.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2262 E-12 cm3/molecule-sec
      Half-Life =     8.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.048 (BCF = 0.8959)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      769.6  hours   (32.07 days)
    Half-Life from Model Lake :       8495  hours   (354 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.07            209          1000       
   Water     42.9            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0974          8.1e+003     0          
     Persistence Time: 726 hr

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