ChemSpider 2D Image | (1,5-Diaminopentyl)phosphonic acid | C5H15N2O3P

(1,5-Diaminopentyl)phosphonic acid

  • Molecular FormulaC5H15N2O3P
  • Average mass182.158 Da
  • Monoisotopic mass182.082031 Da
  • ChemSpider ID247712

More details:

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

(1,5-Diaminopentyl)phosphonic acid [ACD/IUPAC Name]
(1,5-Diaminopentyl)phosphonsäure [German] [ACD/IUPAC Name]
Acide (1,5-diaminopentyl)phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, (1,5-diaminopentyl)- [ACD/Index Name]
1, 5-(Diaminopentyl)phosphonic acid
1,5-(Diaminopentyl)phosphonic acid
1,5-DIAMINOPENTYLPHOSPHONIC ACID
18865-33-3 [RN]
18963-24-1 [RN]

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

NSC133878 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 201.0±31.5 °C
Index of Refraction: 1.524
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.77
ACD/LogD (pH 5.5): -5.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 138.0±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) =  -1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 6.69E-007 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: -1.75 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.75  (KowWin est)
  Log Kaw used:  -16.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9685
   Biowin2 (Non-Linear Model)     :   0.9335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8455  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3838
   Biowin6 (MITI Non-Linear Model):   0.1566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1288
 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):  8.92E-005 Pa (6.69E-007 mm Hg)
  Log Koa (Koawin est  ): 15.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3948 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.51
      Log Koc:  1.574 

 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: -1.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.971E+015  hours   (8.211E+013 days)
    Half-Life from Model Lake :  2.15E+016  hours   (8.957E+014 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       2.17e-011       3.23         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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