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1 hit(s) found in 0.09 seconds
Search term: INTVTEMVYKAJMJ
Found by InChIKey (skeleton match)
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ChemSpider ID: |
343603
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Empirical Formula: |
C21H25NO4
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Molecular Weight: |
355.4275
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Nominal Mass: |
355
Da
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Average Mass: |
355.4275
Da
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Monoisotopic Mass: |
355.178358
Da
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Systematic Name: |
2-methyl-1-(1-methylethyl)propyl 4-{[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]amino}benzoate
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SMILES: |
O=C2/C=C\C(=O)\C=C2\CNc1ccc(cc1)C(=O)OC(C(C)C)C(C)C
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InChI: |
InChI=1/C21H25NO4/c1-13(2)20(14(3)4)26-21(25)15-5-7-17(8-6-15)22-12-16-11-18(23)9-10-19(16)24/h5-11,13-14,20,22H,12H2,1-4H3
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InChIKey: |
INTVTEMVYKAJMJ-UHFFFAOYAK
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Std. InChI: |
InChI=1S/C21H25NO4/c1-13(2)20(14(3)4)26-21(25)15-5-7-17(8-6-15)22-12-16-11-18(23)9-10-19(16)24/h5-11,13-14,20,22H,12H2,1-4H3
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Std. InChIKey: |
INTVTEMVYKAJMJ-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-Isopropyl-2-methylpropyl 4-(((3,6-dioxo-1,4-cyclohexadien-1-yl)methyl)amino)benzoate
Benzoic acid, 4-[[(3,6-dioxo-1,4-cyclohexadienyl)methyl]amino]-, 2,4-dimethyl-3-pentanyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
AIDS148736
AIDS-148736
NCI60_029205
NSC681719
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 463.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.66E-009 (Modified Grain method)
Subcooled liquid VP: 2.27E-007 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): 0.7597
log Kow used: 4.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.63643 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.83E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.869E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.54 (KowWin est)
Log Kaw used: -12.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5324
Biowin2 (Non-Linear Model) : 0.3160
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3740 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4111 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0267
Biowin6 (MITI Non-Linear Model): 0.0167
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4458
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): 3.03E-005 Pa (2.27E-007 mm Hg)
Log Koa (Koawin est ): 17.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0991
Octanol/air (Koa) model: 5.43E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.782
Mackay model : 0.888
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.6116 E-12 cm3/molecule-sec
Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.818 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
Half-Life = 0.873 Days (at 7E11 mol/cm3)
Half-Life = 20.955 Hrs
Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 278
Log Koc: 2.444
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.835E-005 L/mol-sec
Kb Half-Life at pH 8: 1196.719 years
Kb Half-Life at pH 7: 1.197E+004 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.797 (BCF = 626.7)
log Kow used: 4.54 (estimated)
Volatilization from Water:
Henry LC: 3.83E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.882E+011 hours (1.201E+010 days)
Half-Life from Model Lake : 3.144E+012 hours (1.31E+011 days)
Removal In Wastewater Treatment:
Total removal: 58.12 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 57.58 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 1.54e-007 3.1 1000
Water 9.9 900 1000
Soil 82 1.8e+003 1000
Sediment 8.13 8.1e+003 0
Persistence Time: 2e+003 hr
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