ChemSpider 2D Image | 2,3-Dimethylpyrazino[2,3-d]pyridazine-5,8-diamine | C8H10N6

2,3-Dimethylpyrazino[2,3-d]pyridazine-5,8-diamine

  • Molecular FormulaC8H10N6
  • Average mass190.205 Da
  • Monoisotopic mass190.096695 Da
  • ChemSpider ID266299

More details:

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

2,3-Dimethylpyrazino[2,3-d]pyridazin-5,8-diamin [German] [ACD/IUPAC Name]
2,3-Dimethylpyrazino[2,3-d]pyridazine-5,8-diamine [ACD/IUPAC Name]
2,3-Diméthylpyrazino[2,3-d]pyridazine-5,8-diamine [French] [ACD/IUPAC Name]
Pyrazino[2,3-d]pyridazine-5,8-diamine, 2,3-dimethyl- [ACD/Index Name]
52197-21-4 [RN]
MFCD00179381
PYRAZINO[2,3-D]PYRIDAZINE-5,8-DIAMINE,2,3-DIMETHYL-

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

NSC177959 [DBID]
NSC183749 [DBID]
ZINC00106685 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 299.4±15.9 °C
Index of Refraction: 1.753
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 78.38
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 84.21
Polar Surface Area: 104 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 92.9±3.0 dyne/cm
Molar Volume: 133.6±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-008  (Modified Grain method)
    Subcooled liquid VP: 1.94E-006 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):  2232
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1165e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-para)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.618E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -15.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2988
   Biowin2 (Non-Linear Model)     :   0.0869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0862
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4631
 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):  0.000259 Pa (1.94E-006 mm Hg)
  Log Koa (Koawin est  ): 15.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.295 
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158
      Log Koc:  2.199 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.496E+013  hours   (1.456E+012 days)
    Half-Life from Model Lake : 3.813E+014  hours   (1.589E+013 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       4.98e-010       1.28         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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