ChemSpider 2D Image | N,N'-Diethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C9H14N6

N,N'-Diethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

  • Molecular FormulaC9H14N6
  • Average mass206.248 Da
  • Monoisotopic mass206.127991 Da
  • ChemSpider ID194323

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N4,N6-diethyl- [ACD/Index Name]
N,N'-Diethyl-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
N,N'-Diethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N,N'-Diéthyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
5417-85-6 [RN]

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

NSC11599 [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: 460.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.3±29.6 °C
Index of Refraction: 1.730
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.88
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.13
ACD/KOC (pH 7.4): 82.52
Polar Surface Area: 79 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 153.5±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  3212
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -10.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1819
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1090
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0779
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 11.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7070 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.7
      Log Koc:  2.352 

 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 = 0.294 (BCF = 1.966)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+009  hours   (4.767E+007 days)
    Half-Life from Model Lake : 1.248E+010  hours   (5.2E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       9.83e-006       1.18         1000       
   Water     36.7            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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