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1 hit(s) found in 0.16 seconds
Search term: YXAOOTNFFAQIPZ-UHFFFAOYAO
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1-NITROSO-2-NAPHTHALENOL
1-Nitroso-2-naphthol
2-naphthalenol, 1-nitroso-
Nitroso-.beta.-naphthol
.alpha.-Nitroso-.beta.-naphthol
.alpha.-Nitroso-.beta.-naphthol oxime
.alpha.-Nitrosonaphthol
1,2-Naphthalenedione, 1-oxime
1,2-Naphthoquinone 1-oxime
1,2-Naphthoquinone, 1-oxime
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131-91-9
[RN]
1-Nitroso-2-naftol
[Czech]
1-nitrosonaphthalen-2-ol
205-043-0
[EINECS/ELINCS]
2636-79-5
[RN]
2-Hydroxy-1-nitrosonaphthalene
2-naphthol, 1-nitroso-
4-07-00-02419 (Beilstein Handbook Reference)
[Beilstein]
alpha-Nitroso-beta-naftol
[Czech]
Nitroso-beta-naphthol
Zelen moridlova 4
[Czech]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
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114693_ALDRICH
AI3-09078
AIDS161193
AIDS-161193
BRN 0776947
C.I. 10000
CCRIS 1556
NSC 4151
NSC107835
NSC4151
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.56
Log Kow (Exper. database match) = 2.28
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 303.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.9E-005 (Modified Grain method)
MP (exp database): 109.5 deg C
Subcooled liquid VP: 0.000534 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): 2551
log Kow used: 2.28 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1000 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 324.02 mg/L
Wat Sol (Exper. database match) = 1000.00
Exper. Ref: MERCK INDEX (1989)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.73E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.056E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (exp database)
Log Kaw used: -7.630 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.910
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7809
Biowin2 (Non-Linear Model) : 0.8113
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8729 (weeks )
Biowin4 (Primary Survey Model) : 3.6376 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3105
Biowin6 (MITI Non-Linear Model): 0.2202
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3442
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): 0.0712 Pa (0.000534 mm Hg)
Log Koa (Koawin est ): 9.910
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.21E-005
Octanol/air (Koa) model: 0.002
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00152
Mackay model : 0.00336
Octanol/air (Koa) model: 0.138
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 135.3734 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.948 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00244 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 9705
Log Koc: 3.987
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 = 1.056 (BCF = 11.37)
log Kow used: 2.28 (expkow database)
Volatilization from Water:
Henry LC: 5.73E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.345E+006 hours (5.603E+004 days)
Half-Life from Model Lake : 1.467E+007 hours (6.112E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.60 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.51 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 0.0101 1.9 1000
Water 20.6 360 1000
Soil 79.3 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 713 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, 2, 0, 1, 2, 0, 6, 0, 0, 10, 2, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.04 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
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