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1 hit(s) found in 0.16 seconds
Search term: 1429-50-1
Found by synonym
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ChemSpider ID: |
14301
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Empirical Formula: |
C6H20N2O12P4
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Molecular Weight: |
436.1242
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Nominal Mass: |
436
Da
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Average Mass: |
436.1242
Da
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Monoisotopic Mass: |
435.996668
Da
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Systematic Name: |
[ethane-1,2-diylbis(nitrilodimethanediyl)]tetrakis(phosphonic acid)
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SMILES: |
O=P(O)(O)CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O
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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)
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InChIKey: |
NFDRPXJGHKJRLJ-UHFFFAOYAV
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Std. InChI: |
InChI=1S/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)
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Std. InChIKey: |
NFDRPXJGHKJRLJ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
{1,2-Ethanediylbis[nitrilobis(methylene)]}tetrakis(phosphonic acid)
{Ethane-1,2-diylbis[nitrilobis(methylene)]}tetrakis(phosphonic acid)
215-851-5
[EINECS/ELINCS]
EDTMP
phosphonic acid, [1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-
({[2-(bis-phosphonomethyl-amino)-ethyl]-phosphonomethyl-amino}-methyl)-phosphonic acid
(1,2-ETHANEDIYLBIS(NITRILOBIS(METHYLENE)))TETRAKISPHOSPHONIC ACID
(Ethane-1,2-diylbis(nitrilobis(methylene)))tetrakisphosphonic acid
(Ethylenedinitrilo)-tetramethylenephosphonic acid
[{2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino]methylphosphonic acid
More...
[ethane-1,2-diylbis(nitrilodimethanediyl)]tetrakis(phosphonic acid)
[ethane-1,2-diylbis[nitrilobis(methylene)]]tetrakisphosphonic acid
1429-50-1
[RN]
15142-96-8
[RN]
22036-77-7
[RN]
29462-95-1
[RN]
34274-30-1
[RN]
54579-31-6
[RN]
5462-46-4
[RN]
57011-27-5
[RN]
61827-49-4
[RN]
66300-26-3
[RN]
68188-96-5
[RN]
68901-17-7
[RN]
7651-99-2
[RN]
85497-53-6
[RN]
Ethylenebis(nitrilodimethylene)tetraphosphonic acid
Phosphonic acid, (1,2-ethanediylbis(nitrilobis(methylene)))tetrakis-
TL8000947
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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
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
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.89 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.57 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.02 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | TK, thymidine kinase | 1kim | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
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