ChemSpider 2D Image | N-Hydroxy Pentamidine Acetate (salt) | C19H24N4O3

N-Hydroxy Pentamidine Acetate (salt)

  • Molecular FormulaC19H24N4O3
  • Average mass356.419 Da
  • Monoisotopic mass356.184845 Da
  • ChemSpider ID4586635

More details:

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

130349-07-4 [RN]
4-[(5-{4-[(E)-Amino(hydroxyimino)methyl]phenoxy}pentyl)oxy]benzenecarboximidamide
4-{[5-(4-Carbamimidoylphenoxy)pentyl]oxy}-N'-hydroxybenzenecarboximidamide [ACD/IUPAC Name]
4-{[5-(4-Carbamimidoylphénoxy)pentyl]oxy}-N'-hydroxybenzènecarboximidamide [French] [ACD/IUPAC Name]
4-{[5-(4-Carbamimidoylphenoxy)pentyl]oxy}-N'-hydroxybenzolcarboximidamid [German] [ACD/IUPAC Name]
Benzenecarboximidamide, 4-((5-(4-(aminoiminomethyl)phenoxy)pentyl)oxy)-N-hydroxy-
Benzenecarboximidamide, 4-[[5-[4-[(Z)-aminoiminomethyl]phenoxy]pentyl]oxy]-N'-hydroxy- [ACD/Index Name]
N-Hydroxy Pentamidine Acetate (salt)
1016716-42-9 [RN]
4-((5-(4-carbamimidoylphenoxy)pentyl)oxy)-N'-hydroxybenzimidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS022425 [DBID]
AIDS-022425 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 598.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 315.8±32.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.34
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.45
    Polar Surface Area: 127 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 286.7±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-011 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):  41.51
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8934 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.903E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -17.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3551
   Biowin6 (MITI Non-Linear Model):   0.1182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5586
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  1.91E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0657 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.118E+005
      Log Koc:  5.787 

 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 = 1.225 (BCF = 16.79)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+016  hours   (4.629E+014 days)
    Half-Life from Model Lake : 1.212E+017  hours   (5.05E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       8.76e-008       2.19         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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