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1 hit(s) found in 0.10 seconds Search term: ZCTYHONEGJTYQV-UHFFFAOYAY Found by InChIKey (full match)
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1-Hydroxy-1-phenyl-2-methylaminoethane
2-(Methylamino)-1-phenylethanol
229-525-5
[EINECS/ELINCS]
2-Methylamino-1-phenylethanol
Benzenemethanol, .alpha.-[(methylamino)methyl]-
benzenemethanol, alpha-[(methylamino)methyl]-
Benzyl alcohol, .alpha.-((methylamino)methyl)-
dl-.alpha.-(Methylaminomethyl)benzyl alcohol
alpha-((methylamino)methyl)-dl-Benzyl alcohol
(+-)-alpha-((Methylamino)methyl)benzenemethanol
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(+-)-Halostachine
2-(Methylamino)-1-Phenylethan-1-Ol
4-13-00-01802 (Beilstein Handbook Reference)
[Beilstein]
495-42-1
[RN]
6027-95-8
[RN]
6589-55-5
[RN]
68579-60-2
[RN]
alpha-((Methylamino)methyl)benzyl alcohol
alpha-(Methylaminomethyl)benzyl alcohol
alpha-[(Methylamino)methyl]benzyl alcohol
Benzenemethanol, .alpha.-[ (methylamino)methyl]-, hydrochloride
Benzenemethanol, alpha-((methylamino)methyl)-, (+-)-
Benzyl alcohol, alpha-((methylamino)methyl)-
Benzyl alcohol, alpha-((methylamino)methyl)-, dl-
dl-1-Phenyl-1-oxy-2-(methylamino)-aethan
[German]
DL-ALPHA-(METHYLAMINOMETHYL)BENZYL ALCOHOL
Ethanol, 2-(methylamino)-1-phenyl-
halostachine
N-Methylphenylethanolamine
WIN 5529-2
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209848_ALDRICH
bmse000396
BRN 1072841
C03711
CHEBI:16913
MFCD00004506
nchembio801-comp9
NSC23619
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 259.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00117 (Modified Grain method)
MP (exp database): 44 deg C
Subcooled liquid VP: 0.00174 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): 4.53e+005
log Kow used: 0.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.7298e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.52E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.139E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.27 (KowWin est)
Log Kaw used: -8.574 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.844
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1162
Biowin2 (Non-Linear Model) : 0.9925
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0714 (weeks )
Biowin4 (Primary Survey Model) : 3.8072 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5379
Biowin6 (MITI Non-Linear Model): 0.5479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8667
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): 0.232 Pa (0.00174 mm Hg)
Log Koa (Koawin est ): 8.844
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-005
Octanol/air (Koa) model: 0.000171
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000467
Mackay model : 0.00103
Octanol/air (Koa) model: 0.0135
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.0665 E-12 cm3/molecule-sec
Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.457 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 49.72
Log Koc: 1.697
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: 0.27 (estimated)
Volatilization from Water:
Henry LC: 6.52E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.104E+007 hours (4.601E+005 days)
Half-Life from Model Lake : 1.205E+008 hours (5.019E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00151 2.92 1000
Water 38.1 360 1000
Soil 61.9 720 1000
Sediment 0.0708 3.24e+003 0
Persistence Time: 584 hr
User Data
- experimental physchem properties
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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- miscellaneous
Descriptors:
0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 2, 0, 5, 6, 0, 6, 0, 0, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.51 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.25 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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