ChemSpider 2D Image | mopidralazine | C14H19N5O

mopidralazine

  • Molecular FormulaC14H19N5O
  • Average mass273.334 Da
  • Monoisotopic mass273.158966 Da
  • ChemSpider ID64288

More details:

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

3-Pyridazinamine, N-(2,5-dimethyl-1H-pyrrol-1-yl)-6-(4-morpholinyl)- [ACD/Index Name]
75841-82-6 [RN]
mopidralazine [INN]
N-(2,5-Dimethyl-1H-pyrrol-1-yl)-6-(4-morpholinyl)-3-pyridazinamin [German] [ACD/IUPAC Name]
N-(2,5-Dimethyl-1H-pyrrol-1-yl)-6-(4-morpholinyl)-3-pyridazinamine [ACD/IUPAC Name]
N-(2,5-Diméthyl-1H-pyrrol-1-yl)-6-(4-morpholinyl)-3-pyridazinamine [French] [ACD/IUPAC Name]
N-(2,5-Dimethyl-1H-pyrrol-1-yl)-6-(morpholin-4-yl)pyridazin-3-amine
(2,5-dimethylpyrrol-1-yl)-(6-morpholinopyridazin-3-yl)amine
4-(6-((2,5-Dimethylpyrrol-1-yl)amino)-3-pyridazinyl)morpholine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL275739/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5664 [DBID]
96600S6GLK [DBID]
MDL-899 [DBID]
UNII:96600S6GLK [DBID]
UNII-96600S6GLK [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: 527.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.8±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 77.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 15.67
ACD/KOC (pH 5.5): 236.81
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.79
ACD/KOC (pH 7.4): 283.95
Polar Surface Area: 55 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 213.0±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) =  2.22
    Log Kow (Exper. database match) =  1.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 9.37E-007 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):  385.5
       log Kow used: 1.94 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2623e+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 :   4.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.922E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (exp database)
  Log Kaw used:  -13.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1741
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1820  (months      )
   Biowin4 (Primary Survey Model) :   3.0186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0103
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1013
 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):  0.000125 Pa (9.37E-007 mm Hg)
  Log Koa (Koawin est  ): 15.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  1.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.0910 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.995 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  351.7
      Log Koc:  2.546 

 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 = 0.794 (BCF = 6.22)
       log Kow used: 1.94 (expkow database)

 Volatilization from Water:
    Henry LC:  4.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+012  hours   (8.403E+010 days)
    Half-Life from Model Lake :   2.2E+013  hours   (9.166E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       7.73e-009       0.933        1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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