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ChemSpider 2D Image | pentamidine | C19H24N4O2


  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID4573

More details:

Featured data source

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

100-33-4 [RN]
202-841-0 [EINECS]
4,4'-[1,5-Pentandiylbis(oxy)]dibenzolcarboximidamid [German] [ACD/IUPAC Name]
4,4'-[1,5-Pentanediylbis(oxy)]dibenzenecarboximidamide [ACD/IUPAC Name]
4,4'-[1,5-Pentanediylbis(oxy)]dibenzènecarboximidamide [French] [ACD/IUPAC Name]
Benzenecarboximidamide, 4,4'-(1,5-pentanediylbis(oxy))bis-
Benzenecarboximidamide, 4,4'-[1,5-pentanediylbis(oxy)]bis- [ACD/Index Name]
pentamidina [Spanish] [INN]

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

AIDS000224 [DBID]
AIDS-000224 [DBID]
BRN 3159790 [DBID]
C07420 [DBID]
KBio3_001252 [DBID]
KBioGR_000879 [DBID]
MB 800 [DBID]
MFCD00079213 [DBID]
nchembio873-comp32 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.0±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 95.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.47
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 281.5±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  29.16
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -14.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.9353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4027
   Biowin6 (MITI Non-Linear Model):   0.1754
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 17.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  7.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.166E+005
      Log Koc:  5.501 

 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 = 1.450 (BCF = 28.21)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.174E+013  hours   (9.056E+011 days)
    Half-Life from Model Lake : 2.371E+014  hours   (9.88E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       2.77e-008       2.19         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr


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