ChemSpider 2D Image | moroxydine | C6H13N5O

moroxydine

  • Molecular FormulaC6H13N5O
  • Average mass171.200 Da
  • Monoisotopic mass171.112015 Da
  • ChemSpider ID64715

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Featured data source



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

3160-91-6 [RN]
3731-59-7 [RN]
4-Morpholinecarboximidamide, N-(aminoiminomethyl)- [ACD/Index Name]
Abitilguanide
Abitylguanide
Bioxine
moroxidina [Spanish] [INN]
Moroxidine
moroxydine [INN] [Wiki]
moroxydine [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1220 [DBID]
MFCD00012798 [DBID]
NCGC00016623-01 [DBID]
NCGC00016623-02 [DBID]
NSC407204 [DBID]
NSC43840 [DBID]
NSC47838 [DBID]
NSC52355 [DBID]
NSC63755 [DBID]
Prestwick0_000084 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 274.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±3.0 kJ/mol
    Flash Point: 119.5±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 41.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -3.09
    ACD/LogD (pH 5.5): -4.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 98 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 69.2±7.0 dyne/cm
    Molar Volume: 112.9±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) =  -1.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  316.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  106.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000128  (Modified Grain method)
        Subcooled liquid VP: 0.00081 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):  1e+006
           log Kow used: -1.78 (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:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.23E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.883E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.78  (KowWin est)
      Log Kaw used:  -15.670  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.890
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3187
       Biowin2 (Non-Linear Model)     :   0.0546
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8122  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5910  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2832
       Biowin6 (MITI Non-Linear Model):   0.1711
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0988
     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):  0.108 Pa (0.00081 mm Hg)
      Log Koa (Koawin est  ): 13.890
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.78E-005 
           Octanol/air (Koa) model:  19.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.001 
           Mackay model           :  0.00222 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 182.8190 E-12 cm3/molecule-sec
          Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.702 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  58.63
          Log Koc:  1.768 
    
     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: -1.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.465E+014  hours   (6.103E+012 days)
        Half-Life from Model Lake : 1.598E+015  hours   (6.658E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       1.23e-010       1.4          1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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