ChemSpider 2D Image | Aminotrimethylene phosphonic acid | C3H12NO9P3

Aminotrimethylene phosphonic acid

  • Molecular FormulaC3H12NO9P3
  • Average mass299.050 Da
  • Monoisotopic mass298.972504 Da
  • ChemSpider ID15833

More details:

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

Aminotrimethylene phosphonic acid
(nitrilotrimethanediyl)tris(phosphonic acid)
(Nitrilotrimethylen)tris(phosphonsäure) [German] [ACD/IUPAC Name]
(Nitrilotris(methylene))triphosphonic acid
[bis(phosphonomethyl)amino]methylphosphonic acid
[Nitrilotris(methylene)]tris(phosphonic acid) [ACD/IUPAC Name]
1Y702GD0FG
229-146-5 [EINECS]
4-01-00-03070 [Beilstein]
6419-19-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1715724 [DBID]
144797_ALDRICH [DBID]
72568_FLUKA [DBID]
AI3-51572 [DBID]
BRN 1715724 [DBID]
Budex 5130 [DBID]
ST011997 [DBID]
UNII:1Y702GD0FG [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 746.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 118.4±6.0 kJ/mol
Flash Point: 405.1±35.7 °C
Index of Refraction: 1.610
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -4.63
ACD/LogD (pH 5.5): -11.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 143.2±3.0 dyne/cm
Molar Volume: 142.8±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) =  -4.55
    Log Kow (Exper. database match) =  -3.53
       Exper. Ref:  GLEDHILL,WE & FEIJTEL,TCJ (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    MP  (exp database):  90.3 deg C
    BP  (exp database):  480 deg C
    VP  (exp database):  6.86E-12 mm Hg at 20 deg C
    Subcooled liquid VP: 3.03E-011 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.53 (expkow database)
       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 :   1.65E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.106E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.53  (exp database)
  Log Kaw used:  -32.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3999
   Biowin2 (Non-Linear Model)     :   0.0305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1141
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1608
 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):  4.04E-009 Pa (3.03E-011 mm Hg)
  Log Koa (Koawin est  ): 28.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  743 
       Octanol/air (Koa) model:  1.07E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8986 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.5
      Log Koc:  2.533 

 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: -3.53 (expkow database)

 Volatilization from Water:
    Henry LC:  1.65E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.136E+030  hours   (2.557E+029 days)
    Half-Life from Model Lake : 6.694E+031  hours   (2.789E+030 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       2.29e-023       2.76         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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