ChemSpider 2D Image | (Dimethylaminomethylene)diphosphonic acid | C3H11NO6P2

(Dimethylaminomethylene)diphosphonic acid

  • Molecular FormulaC3H11NO6P2
  • Average mass219.070 Da
  • Monoisotopic mass219.006165 Da
  • ChemSpider ID109238

More details:

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

(Dimethylaminomethylene)diphosphonic acid
[(dimethylamino)methanediyl]bis(phosphonic acid)
[(Dimethylamino)methylen]bis(phosphonsäure) [German] [ACD/IUPAC Name]
[(Dimethylamino)methylene]bis(phosphonic acid) [ACD/IUPAC Name]
[(dimethylamino)methylene]bisphosphonic acid
249-802-4 [EINECS]
29712-30-9 [RN]
Acide [(diméthylamino)méthylène]bis(phosphonique) [French] [ACD/IUPAC Name]
Phosphonic acid, [(dimethylamino)methylene]bis- [ACD/Index Name]
((Dimethylamino)methylene)bisphosphonic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 490.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.9±6.0 kJ/mol
Flash Point: 250.3±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -3.10
ACD/LogD (pH 5.5): -8.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 93.6±3.0 dyne/cm
Molar Volume: 124.0±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) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-010  (Modified Grain method)
    Subcooled liquid VP: 8.28E-010 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: -1.30 (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 :   1.00E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.996E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -22.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4380
   Biowin2 (Non-Linear Model)     :   0.0891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0743
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5638
 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):  1.1E-007 Pa (8.28E-010 mm Hg)
  Log Koa (Koawin est  ): 21.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.2 
       Octanol/air (Koa) model:  3.01E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1316 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 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    :  41.58
      Log Koc:  1.619 

 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: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.666E+020  hours   (3.611E+019 days)
    Half-Life from Model Lake : 9.454E+021  hours   (3.939E+020 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       1.47e-014       2.95         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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