ChemSpider 2D Image | Cadralazine | C12H21N5O3

Cadralazine

  • Molecular FormulaC12H21N5O3
  • Average mass283.327 Da
  • Monoisotopic mass283.164429 Da
  • ChemSpider ID2420

More details:






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

2-[6-[Ethyl(2-hydroxypropyl)amino]-3-pyridazinyl]hydrazinecarboxylic Acid Ethyl Ester
2-{6-[Éthyl(2-hydroxypropyl)amino]-3-pyridazinyl}hydrazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-(2-Carbethoxyhydrazino)-6-[N-(2-hydroxypropyl)ethylamino]pyridazine
64241-34-5 [RN]
Cadralazina [Spanish] [INN]
Cadralazinum [Latin]
Ethyl 2-{6-[ethyl(2-hydroxypropyl)amino]-3-pyridazinyl}hydrazinecarboxylate [ACD/IUPAC Name]
Ethyl 2-{6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl}hydrazinecarboxylate
Ethyl 6-[Ethyl-(2-hydroxypropyl)amino]-3-pyridazinecarbazate
More...

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

DC 826 [DBID]
BRN 0894631 [DBID]
D01804 [DBID]
DC-826 [DBID]
ISF 2469 [DBID]
ISF-2469 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 31.37
Polar Surface Area: 100 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 226.0±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  594.8
       log Kow used: 1.65 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -17.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5661
   Biowin2 (Non-Linear Model)     :   0.1072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3122
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6235
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 19.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  3.05E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8692 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.9
      Log Koc:  1.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.756E-008  L/mol-sec
  Kb Half-Life at pH 8: 3.251E+005  years  
  Kb Half-Life at pH 7: 3.251E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.078 (BCF = 0.8364)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+016  hours   (4.682E+014 days)
    Half-Life from Model Lake : 1.226E+017  hours   (5.108E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.02e-010       4.02         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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