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1 hit(s) found in 0.07 seconds
Search term: NSXUUYLQZUABBS-UHFFFAOYAJ
Found by InChIKey (full match)
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User Data
- experimental physchem properties
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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- predicted physchem properties
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1626-00-2
[RN]
germane, trimethylphenyl-
PHENYLTRIMETHYLGERMANE
Trimethyl(phenyl)german
trimethyl(phenyl)germane
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ACD/LogP: |
5.07
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
5.07
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ACD/LogD (pH 7.4): |
5.07
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ACD/BCF (pH 5.5): |
4189.2
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ACD/BCF (pH 7.4): |
4189.2
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ACD/KOC (pH 5.5): |
13624.31
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ACD/KOC (pH 7.4): |
13624.31
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#H bond acceptors: |
0
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#H bond donors: |
0
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#Freely Rotating Bonds: |
1
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Polar Surface Area: |
0
Å2
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Index of Refraction: |
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Molar Refractivity: |
cm3
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Molar Volume: |
cm3
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Polarizability: |
10-24cm3
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Surface Tension: |
dyne/cm
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Density: |
g/cm3
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Flash Point: |
57.6
°C
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Enthalpy of Vaporization: |
40.7
kJ/mol
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Boiling Point: |
188.2
°C at 760 mmHg
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Vapour Pressure: |
0.838
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 191.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.541 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.354
log Kow used: 4.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 226.87 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : Incomplete
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.183E-002 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) : 0.7829
Biowin2 (Non-Linear Model) : 0.8851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7906 (weeks )
Biowin4 (Primary Survey Model) : 3.5715 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1749
Biowin6 (MITI Non-Linear Model): 0.0802
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3384
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): 65.7 Pa (0.493 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.56E-008
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.65E-006
Mackay model : 3.65E-006
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.0298 E-12 cm3/molecule-sec
Half-Life = 1.774 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.286 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.65E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1181
Log Koc: 3.072
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 = 2.784 (BCF = 608.4)
log Kow used: 4.52 (estimated)
Volatilization from Water:
Henry LC: 0.0218 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.462 hours
Half-Life from Model Lake : 133 hours (5.541 days)
Removal In Wastewater Treatment:
Total removal: 92.73 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 37.84 percent
Total to Air: 54.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.6 42.6 1000
Water 16.3 360 1000
Soil 71.6 720 1000
Sediment 6.51 3.24e+003 0
Persistence Time: 377 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9, 5, 0, 0, 6, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 1.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.36 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.31 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.16 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.11 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 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 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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