- Double-bond stereo
(2Z)-7-Chloro-2-(methylimino)-5-phenyl-2,3-dihydro-4H-1,4-benzodiazepin-4-ol
ClC=2/C=C\C1=N\C(=N/C)CN(O)/C(=C1C=2)c3ccccc3 CopyCopied
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/b18-15- CopyCopied
BUCORZSTKDOEKQ-SDXDJHTJSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(2Z)-7-Chloro-2-(methylimino)-5-phenyl-2,3-dihydro-4H-1,4-benzodiazepin-4-ol [ACD/IUPAC Name]
200-371-0 [EINECS]
3H-1,4-benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide
3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl, 4-oxide
3H-1,4-benzodiazepin-2-amine,7-chloro-N-methyl-5-phenyl-,4-oxide
3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide
7-Chlor-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxid [German]
7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine 4-oxide
7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide
7-Cloro-2-metilamino-5-fenil-3H-1,4-benzodiazepina 4-ossido [Italian]
Abboxide
Apo-Chlordiazepoxide
Chloradiazepoxide
Chlordiazepoksid
Chlordiazepoxid
Chlordiazepoxide (JP15/USP)
Chlordiazepoxide [USAN:BAN:INN:JAN]
chlordiazepoxide base
Chlordiazep-oxide HCl
chlordiazepoxidum [Latin]
Chlordiazepoxydum
Chloridazepoxide
Chloridiazepide
Chloridiazepoxide
Chlorodiazepoxide
Chlozepid
clopoxide
Clordiazepossido [Italian]
Clordiazepoxido [Spanish]
Contol
Decacil
Eden
Eden-psich
Helogaphen
Ifibrium
Librelease [Wiki]
Librinin
Libritabs [Wiki]
Limbitrol [Wiki]
LIMBITROL DS
LYGEN
Menrium [Wiki]
Mesural
methaminodiazepoxide
methanamine, N-[(2Z)-7-chloro-3,4-dihydro-4-hydroxy-5-phenyl-2H-1,4-benzodiazepin-2-ylidene]-
Multum
Napton
Novo-Poxide
Protensin
Radepur
Retcol
Risolid
Silibrin
Sonimen
TROPIUM
Zeisin
Zetran [Wiki]
CD 2
CdO
(2Z)-7-chloro-2-(methylimino)-5-phenyl-3,4-dihydro-2H-1,4-benzodiazepin-4-ol
58-25-3 [RN]
Chlordiazepoxide [Wiki]
D00267 [DBID]
DEA No. 2744 [DBID]
DivK1c_000995 [DBID]
HSDB 3028 [DBID]
KBio1_000995 [DBID]
KBioGR_001016 [DBID]
nchembio747-comp24 [DBID]
NINDS_000995 [DBID]
NSC115748 [DBID]
SPBio_001113 [DBID]
Spectrum2_001157 [DBID]
Spectrum4_000578 [DBID]
ZINC00001118 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.93 (Adapted Stein & Brown method) Melting Pt (deg C): 199.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-011 (Modified Grain method) Subcooled liquid VP: 1.33E-009 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): 0.2239 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.382E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -9.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6215 Biowin2 (Non-Linear Model) : 0.2139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3856 (weeks-months) Biowin4 (Primary Survey Model) : 3.3195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0988 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1423 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): 1.77E-007 Pa (1.33E-009 mm Hg) Log Koa (Koawin est ): 15.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.9 Octanol/air (Koa) model: 455 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.6682 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.215830 E-17 cm3/molecule-sec Half-Life = 0.517 Days (at 7E11 mol/cm3) Half-Life = 12.412 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.181E+005 Log Koc: 5.791 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 = 3.574 (BCF = 3751) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 4.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.166E+008 hours (9.025E+006 days) Half-Life from Model Lake : 2.363E+009 hours (9.845E+007 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.0121 1.36 1000 Water 5.8 900 1000 Soil 53.4 1.8e+003 1000 Sediment 40.8 8.1e+003 0 Persistence Time: 2.41e+003 hr
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