- 0 of 1 defined stereocentres
N-Benzyl-N-(2-chloroethyl)-1-phenoxy-2-propanamine
ClCCN(C(COc1ccccc1)C)Cc2ccccc2 CopyCopied
InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3 CopyCopied
QZVCTJOXCFMACW-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(±)-Phenoxybenzamine
200-446-8 [EINECS]
688-A
Bensylyte
benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-
N-(2-chloroethyl)-N-(phenylmethyl)-1-(phenyloxy)propan-2-amine
N-Benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine
N-Phenoxyisopropyl-N-benzyl-b-chloroethylamine
Phenoxybenzamine [Wiki]
bensylyt nen
Dibenzylene
Phenyoxybenzaminehydrochloride
POB HCl
59-96-1
102737-84-8 [RN]
2-(N-BENZYL-2-CHLOROETHYLAMINO)-1-PHENOXYPROPANE
4-12-00-02204
4-12-00-02204 (Beilstein Handbook Reference) [Beilstein]
59-96-1 [RN]
688A
Bensylyt
Benzyl(2-chloroethyl)-(1-methyl-2-phenoxyethyl)amine
Benzyl-(2-chloro-ethyl)-(1-methyl-2-phenoxy-ethyl)-amine
Benzylamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-
Benzylyt
Dibenylin
DIBENZYLINE
Fenossibenzamina [DCIT]
Fenoxibenzamina [Spanish] [INN]
N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzenemethanamine
N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine
N-Phenoxyisopropyl-N-benzyl-β-chloroethylamine
Phenoxybenzaminum [Latin]
A 688 [DBID]
Bio2_000479 [DBID]
Bio2_000959 [DBID]
BRN 2129697 [DBID]
C07435 [DBID]
CCRIS 505 [DBID]
DivK1c_000800 [DBID]
HSDB 4005 [DBID]
KBio1_000800 [DBID]
KBio2_000618 [DBID]
KBio2_000858 [DBID]
KBio2_003186 [DBID]
KBio2_003426 [DBID]
KBio2_005754 [DBID]
KBio2_005994 [DBID]
KBio3_001095 [DBID]
KBio3_001096 [DBID]
KBioGR_000618 [DBID]
KBioGR_001158 [DBID]
KBioSS_000618 [DBID]
KBioSS_000858 [DBID]
NINDS_000800 [DBID]
NSC 37448 [DBID]
NSC37448 [DBID]
Prestwick0_000944 [DBID]
Prestwick1_000944 [DBID]
SPBio_001829 [DBID]
SPBio_003067 [DBID]
Spectrum_000378 [DBID]
Spectrum2_001815 [DBID]
Spectrum4_000769 [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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.69 (Adapted Stein & Brown method) Melting Pt (deg C): 127.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method) MP (exp database): 39 deg C Subcooled liquid VP: 1.65E-005 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): 12.91 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.809E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6743 Biowin2 (Non-Linear Model) : 0.6142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0857 (months ) Biowin4 (Primary Survey Model) : 3.1077 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0442 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7681 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): 0.0022 Pa (1.65E-005 mm Hg) Log Koa (Koawin est ): 11.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 0.0249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0469 Mackay model : 0.0984 Octanol/air (Koa) model: 0.666 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.9210 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.203E+005 Log Koc: 5.080 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 = 2.874 (BCF = 748.2) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.72E+004 hours (4050 days) Half-Life from Model Lake : 1.06E+006 hours (4.419E+004 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0253 2.36 1000 Water 9.03 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 2.45e+003 hr
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