ChemSpider 2D Image | PF-9404C | C16H25N3O9

PF-9404C

  • Molecular FormulaC16H25N3O9
  • Average mass403.384 Da
  • Monoisotopic mass403.159088 Da
  • ChemSpider ID8651680

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-3-({4-[(2S)-2-Hydroxy-3-(isopropylamino)propoxy]benzyl}oxy)-1,2-propandiyldinitrat [German] [ACD/IUPAC Name]
(2S)-3-({4-[(2S)-2-Hydroxy-3-(isopropylamino)propoxy]benzyl}oxy)-1,2-propanediyl dinitrate [ACD/IUPAC Name]
1,2-Propanediol, 3-[[4-[(2S)-2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]methoxy]-, 1,2-dinitrate, (2S)- [ACD/Index Name]
5U7448TI2Z
780825-97-0 [RN]
Dinitrate de (2S)-3-({4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]benzyl}oxy)-1,2-propanediyle [French] [ACD/IUPAC Name]
PF-9404C
[(1S)-1-[[4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]methoxymethyl]-2-nitrooxy-ethyl] nitrate
[(2S)-1-[[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]-3-nitrooxypropan-2-yl] nitrate
[(2S)-1-[[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]-3-nitrooxy-propan-2-yl] nitrate
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 554.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.1±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.36
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 12.59
Polar Surface Area: 161 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 313.9±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-009 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):  630.4
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -16.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6526
   Biowin2 (Non-Linear Model)     :   0.1580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0732
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1251
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 18.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  4.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.2984 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  342.9
      Log Koc:  2.535 

 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 = 0.159 (BCF = 1.442)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.71E+014  hours   (3.629E+013 days)
    Half-Life from Model Lake : 9.502E+015  hours   (3.959E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.33e-008       1.79         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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