ChemSpider 2D Image | 1-Methyl-4,7-dihydro-1H-[1,2,3]triazolo[4,5-d]pyrimidine | C5H7N5

1-Methyl-4,7-dihydro-1H-[1,2,3]triazolo[4,5-d]pyrimidine

  • Molecular FormulaC5H7N5
  • Average mass137.143 Da
  • Monoisotopic mass137.070145 Da
  • ChemSpider ID285927

More details:

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

1H-1,2,3-Triazolo[4,5-d]pyrimidine, 4,7-dihydro-1-methyl- [ACD/Index Name]
1-Methyl-4,7-dihydro-1H-[1,2,3]triazolo[4,5-d]pyrimidin [German] [ACD/IUPAC Name]
1-Methyl-4,7-dihydro-1H-[1,2,3]triazolo[4,5-d]pyrimidine [ACD/IUPAC Name]
1-Méthyl-4,7-dihydro-1H-[1,2,3]triazolo[4,5-d]pyrimidine [French] [ACD/IUPAC Name]
1H-1,2,3-Triazolo[4,5-d]pyrimidine, 6,7-dihydro-1-methyl- (9CI)
1H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDINE,6,7-DIHYDRO-1-METHYL-
1-methyl-4,7-dihydrotriazolo[4,5-d]pyrimidine
1-methyl-6,7-dihydro-1H-[1,2,3]triazolo[4,5-d]pyrimidine
58950-30-4 [RN]

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

NSC281304 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 317.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 145.6±30.7 °C
Index of Refraction: 1.809
Molar Refractivity: 36.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.26
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.91
Polar Surface Area: 55 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 68.6±7.0 dyne/cm
Molar Volume: 84.6±7.0 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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  1.057e+005
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5553e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -7.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4485
   Biowin2 (Non-Linear Model)     :   0.3003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1036
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5108
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 7.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  7.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.000635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2120 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.8
      Log Koc:  2.316 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+006  hours   (4.762E+004 days)
    Half-Life from Model Lake : 1.247E+007  hours   (5.194E+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       0.014           13.4         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 578 hr

Click to predict properties on the Chemicalize site


Advertisement