ChemSpider 2D Image | (3-Aminopropyl)(hydroxy)oxophosphonium | C3H9NO2P

(3-Aminopropyl)(hydroxy)oxophosphonium

  • Molecular FormulaC3H9NO2P
  • Average mass122.082 Da
  • Monoisotopic mass122.036545 Da
  • ChemSpider ID4891482

  • Charge - Charge

More details:

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

(3-Aminopropyl)(hydroxy)oxophosphonium [ACD/IUPAC Name]
(3-Aminopropyl)(hydroxy)oxophosphonium [German] [ACD/IUPAC Name]
(3-Aminopropyl)(hydroxy)oxophosphonium [French] [ACD/IUPAC Name]
Phosphorus(1+), (3-aminopropyl)hydroxyoxo- [ACD/Index Name]
(3-aminopropyl)(hydroxy)oxo-λ5-phosphanylium
[3H]3-APPA
[3H]-3-APPA
[3H]CGP27492
[3H]-CGP27492
103680-47-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cgp 27492 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 63 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00195  (Modified Grain method)
    Subcooled liquid VP: 0.00262 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: -1.66 (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 :   9.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.158E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -9.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8428
   Biowin2 (Non-Linear Model)     :   0.9146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9516  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5275
   Biowin6 (MITI Non-Linear Model):   0.4940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0913
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.349 Pa (0.00262 mm Hg)
  Log Koa (Koawin est  ): 7.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-006 
       Octanol/air (Koa) model:  1.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00031 
       Mackay model           :  0.000687 
       Octanol/air (Koa) model:  0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3859 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.616
      Log Koc:  0.664 

 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: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.977E+007  hours   (2.907E+006 days)
    Half-Life from Model Lake : 7.611E+008  hours   (3.171E+007 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       0.000219        7.47         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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