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Search term: 1429-50-1
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Inherent Properties, Identifiers and References
ChemSpider ID: 14301
Empirical Formula: C6H20N2O12P4
Molecular Weight: 436.1242
Nominal Mass: 436 Da
Average Mass: 436.1242 Da
Monoisotopic Mass: 435.996668 Da
Quick Links: Permalink Similar Isomers
Systematic Name: [2-(bis(phosphonomethyl)amino)ethyl-(phosphonomethyl)amino]methyl​phosphonic acid
SMILES: O=P(O)(O)CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O
InChI: InChI=1/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,​16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)​(H2,18,19,20)
InChIKey: NFDRPXJGHKJRLJ-UHFFFAOYAV
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Names and Synonyms

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[Ethane-1​,2-diylbi​s(nitrilo​dimethane​diyl)]tet​rakis(pho​sphonic a​cid)

1429-50-1 [RN]

215-851-5 [EINECS/ELINCS]

Phosphoni​c acid, [​1,2-ethan​ediylbis[​nitrilobi​s(methyle​ne)]]tetr​akis-

({[2-(bis​-phosphon​omethyl-a​mino)-eth​yl]-phosp​honomethy​l-amino}-​methyl)-p​hosphonic​ acid

(Ethane-1​,2-diylbi​s(nitrilo​bis(methy​lene)))te​trakispho​sphonic a​cid

(Ethylene​dinitrilo​)-tetrame​thyleneph​osphonic ​acid

[ethane-1​,2-diylbi​s[nitrilo​bis(methy​lene)]]te​trakispho​sphonic a​cid

15142-96-8 [RN]

22036-77-7 [RN]

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Database ID(s)

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(Details...) Predicted Properties
LogP: ACD/LogP: -5.81
XLogP: -7.60
ALOGPS: -0.50 		# of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): -12.38 ACD/LogD (pH 7.4): -13.93
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1
#H bond acceptors: 14 #H bond donors: 8
#Freely Rotating Bonds: 11 Polar Surface Area: 187.84 Å2
Index of Refraction: 1.622 Molar Refractivity: 77.06 cm3
Molar Volume: 218.7 cm3 Polarizability: 30.55 10-24cm3
Surface Tension: 134.2 dyne/cm Density: 1.993 g/cm3
Flash Point: 485.2 °C Enthalpy of Vaporization: 138.57 kJ/mol
Boiling Point: 878.7 °C at 760 mmHg Vapour Pressure: 2.43E-34 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -6.38

 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)
    Subcooled liquid VP: 8.76E-011 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: -6.38 (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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1294
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7258  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6425  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4585
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1577
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.2328 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 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    :  2.729E+004
      Log Koc:  4.436 

 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: -6.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.034E+014  hours   (4.31E+012 days)
    Half-Life from Model Lake : 1.128E+015  hours   (4.701E+013 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       1.06e-006       1.36         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 10, 0, 0, 8, 16, 0, 0, 12, 0, 0, 0, 0, 4, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesGPB, glycogen phosphorylase1a8i0.89
MetalloenzymesADA, adenosine deaminase1stw0.57
Other EnzymesNA, neuraminidase1a4g0.05
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.02
KinasesHSP90, human heat shock protein 901uy60.02
KinasesSRC, tyrosine kinase SRC2src0.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
KinasesTK, thymidine kinase1kim0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Serine ProteasesThrombin1ba80.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Serine ProteasesFXa, factor Xa1f0r0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00