ChemSpider 2D Image | 4-Phosphonobutanoic acid | C4H9O5P

4-Phosphonobutanoic acid

  • Molecular FormulaC4H9O5P
  • Average mass168.085 Da
  • Monoisotopic mass168.018753 Da
  • ChemSpider ID2054216

More details:

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

4378-43-2 [RN]
4-Phosphonobutanoic acid [ACD/IUPAC Name]
4-Phosphonobutansäure [German] [ACD/IUPAC Name]
Acide 4-phosphonobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-phosphono- [ACD/Index Name]
"BUTANOIC ACID, 4-PHOSPHONO-"
"BUTANOIC ACID, 4-PHOSPHONO-"|4-PHOSPHONOBUTANOIC ACID
[4378-43-2] [RN]
4-PHOSPHONOBUTYRIC ACID
4-PHOSPHONOBUTYRICACID
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 465.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.6±6.0 kJ/mol
Flash Point: 235.0±29.3 °C
Index of Refraction: 1.504
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.00
ACD/LogD (pH 5.5): -5.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 74.8±3.0 dyne/cm
Molar Volume: 108.3±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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  3.86e+005
       log Kow used: -0.46 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.33e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  533000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.589E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -14.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7402
   Biowin2 (Non-Linear Model)     :   0.7799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5415
   Biowin6 (MITI Non-Linear Model):   0.5240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1008
 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):  6.44E-005 Pa (4.83E-007 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.627 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2235 E-12 cm3/molecule-sec
      Half-Life =     2.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.79
      Log Koc:  1.274 

 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: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.744E+012  hours   (1.977E+011 days)
    Half-Life from Model Lake : 5.176E+013  hours   (2.156E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.05e-008       60.8         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


Advertisement