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Search term: MF = 'C_{5}H_{6}N_{6}O'
ChemSpider 2D Image | 7-Methoxy-3H-1,2,3-triazolo[4,5-d]pyrimidin-5-amine | C5H6N6O

7-Methoxy-3H-1,2,3-triazolo[4,5-d]pyrimidin-5-amine

  • Molecular FormulaC5H6N6O
  • Average mass166.141 Da
  • Monoisotopic mass166.060303 Da
  • ChemSpider ID4920277

More details:

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

2H-1,2,3-Triazolo[4,5-d]pyrimidin-5-amine, 7-methoxy- [ACD/Index Name]
6298-54-0 [RN]
7-Methoxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amin [German] [ACD/IUPAC Name]
7-Methoxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine [ACD/IUPAC Name]
7-Méthoxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine [French] [ACD/IUPAC Name]
7-Methoxy-3H-1,2,3-triazolo[4,5-d]pyrimidin-5-amine
3H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE,7-METHOXY-
7-methoxy-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
7-methoxy-2H-triazolo[4,5-d]pyrimidin-5-amine
MFCD20695181

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

Density: 1.6±0.1 g/cm3
Boiling Point: 506.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.4±32.9 °C
Index of Refraction: 1.766
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 113.5±3.0 dyne/cm
Molar Volume: 101.0±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  7039
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -8.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5666
   Biowin2 (Non-Linear Model)     :   0.7292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2558
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6567
 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):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 8.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  4.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.00346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2041 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.1
      Log Koc:  2.104 

 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: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+007  hours   (5.856E+005 days)
    Half-Life from Model Lake : 1.533E+008  hours   (6.388E+006 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       0.00078         8.5          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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