ChemSpider 2D Image | Propamidine | C17H20N4O2

Propamidine

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID58475

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

104-32-5 [RN]
205-423-6 [EINECS]
4,4'-[1,3-Propandiylbis(oxy)]dibenzolcarboximidamid [German] [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]bisbenzenecarboximidamide
4,4'-[1,3-Propanediylbis(oxy)]dibenzenecarboximidamide [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]dibenzènecarboximidamide [French] [ACD/IUPAC Name]
4,4'-[Propane-1,3-diylbis(oxy)]dibenzenecarboximidamide
4,4'-Diamidino-a,w-diphenoxypropane
Benzenecarboximidamide, 4,4'-[1,3-propanediylbis(oxy)]bis- [ACD/Index Name]
m&b 782
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS007063 [DBID]
AIDS-007063 [DBID]
NSC33297 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.6±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 249.3±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-010  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  295.4
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -14.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8627
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3873
   Biowin6 (MITI Non-Linear Model):   0.1684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5066
 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):  9.25E-006 Pa (6.94E-008 mm Hg)
  Log Koa (Koawin est  ): 16.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  1.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5723 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.307E+004
      Log Koc:  4.969 

 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 = 0.694 (BCF = 4.944)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.669E+013  hours   (1.529E+012 days)
    Half-Life from Model Lake : 4.003E+014  hours   (1.668E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       5.31e-009       2.34         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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