|
1 hit(s) found in 0.06 seconds
Search term: PEDCQBHIVMGVHV-UHFFFAOYAF
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
Links & References
Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa.
Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.
|
|
|
|
Nomura et al..
Activation of the endocannabinoid system by organophosphorus nerve agents, Nature Chemical Biology, doi: 10.1038/nchembio.86, published online 27 April 2008.
|
|
Ulanovskaya et al..
Synthesis Enables Identification of the Cellular Target of Leucascandrolide A and Neopeltolide, Nature Chemical Biology, doi: 10.1038/nchembio.94, published online 30 May 2008.
|
|
|
User Data
- experimental physchem properties
- miscellaneous
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1,2,3-propanetriol
1,2,3-propanetriol, homopolymer
Bulbold
Cristal
[Wiki]
Glyceol
Glycerol
[Wiki]
polypropane-1,2,3-triol
Propan-1,2,3-triol
propane-1,2,3-triol
Mackstat H 66
More...
Pricerine 9091
RG-S
Tryhydroxypropane
1,2,3-Trihydroxypropane
175385-78-1
[RN]
200-289-5
[EINECS/ELINCS]
25618-55-7
[RN]
29796-42-7
[RN]
30049-52-6
[RN]
30918-77-5
[RN]
37228-54-9
[RN]
4-01-00-02751 (Beilstein Handbook Reference)
[Beilstein]
56-81-5
[RN]
635685
[Beilstein]
64333-26-2
[RN]
75398-78-6
[RN]
78630-16-7
[RN]
8013-25-0
[RN]
8043-29-6
[RN]
90 Technical glycerine
Aci-Jel
Auralgan
Biodiesel impurity
bmse000184
Citifluor AF 2
Clyzerin, wasserfrei [German]
Collyrium Fresh-Eye Drops
CRY
D005990
Dagralax
emergy 916
Glicerina [DCIT]
Glicerol
[Spanish]
Glicerol [INN-Spanish]
Glycerin
[Wiki]
Glycerin (JP15/USP)
Glycerin [JAN]
Glycerine
[Wiki]
Glycerinum
Glyceritol
glycerol USP
Glycerol-Gelatine
glycerolum
[Latin]
Glycerolum [INN-Latin]
glyciterol
glycyl alcohol
Glyrol
Glysanin
Glyzerin
GOL
Gro
Grocolene
HP3
IFP
MOON
Oelsuess
Ophthalgan
Optim
osmo
glyn
Osmoglyn
Propanetriol
[Wiki]
Propanetriol (VAN)
Tegin M
Trihydroxypropane
Unigly G 2
Unigly G 6
Vitrosupos
1,2, 3-Trihydroxypropane
Clyzerin, wasserfrei
[German]
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
-2.32
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
-2.32
|
ACD/LogD (pH 7.4): |
-2.32
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1
|
|
ACD/KOC (pH 5.5): |
1.3
|
ACD/KOC (pH 7.4): |
1.3
|
|
#H bond acceptors: |
3
|
#H bond donors: |
3
|
|
#Freely Rotating Bonds: |
5
|
Polar Surface Area: |
27.69
Å2
|
|
Index of Refraction: |
1.489
|
Molar Refractivity: |
20.51
cm3
|
|
Molar Volume: |
70.9
cm3
|
Polarizability: |
8.13
10-24cm3
|
|
Surface Tension: |
61.9
dyne/cm
|
Density: |
1.297
g/cm3
|
|
Flash Point: |
160
°C
|
Enthalpy of Vaporization: |
61.42
kJ/mol
|
|
Boiling Point: |
290
°C at 760 mmHg
|
Vapour Pressure: |
0.000232
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.65
Log Kow (Exper. database match) = -1.76
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 230.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.98E-005 (Modified Grain method)
MP (exp database): 18.2 deg C
BP (exp database): 290 deg C
VP (exp database): 1.68E-04 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.76 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.35E-009 atm-m3/mole
Group Method: 1.51E-015 atm-m3/mole
Exper Database: 1.73E-08 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.671E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.76 (exp database)
Log Kaw used: -6.150 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.390
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1799
Biowin2 (Non-Linear Model) : 0.9937
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4756 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1032 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9697
Biowin6 (MITI Non-Linear Model): 0.9744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1205
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): 0.0224 Pa (0.000168 mm Hg)
Log Koa (Koawin est ): 4.390
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000134
Octanol/air (Koa) model: 6.03E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00481
Mackay model : 0.0106
Octanol/air (Koa) model: 4.82E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.7343 E-12 cm3/molecule-sec
Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.851 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
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: -1.76 (expkow database)
Volatilization from Water:
Henry LC: 1.73E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.248E+004 hours (1353 days)
Half-Life from Model Lake : 3.544E+005 hours (1.477E+004 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 0.49 13.7 1000
Water 36.3 208 1000
Soil 63.2 416 1000
Sediment 0.0627 1.87e+003 0
Persistence Time: 343 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 6, 0, 0, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.69 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.08 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.06 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.02 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.02 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.02 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 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 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
|
|