Please login to be able to add spectra, identifiers, links and publications.
Inherent Properties, Identifiers and References
ChemSpider ID: 3226
Empirical Formula: C17H21NO4
Molecular Weight: 303.3529
Nominal Mass: 303 Da
Average Mass: 303.3529 Da
Monoisotopic Mass: 303.147058 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]b​enzene-1,3-diol
SMILES: Oc1cc(cc(O)c1)C(O)CNC(C)Cc2ccc(O)cc2
InChI: InChI=1/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15​(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
InChIKey: LSLYOANBFKQKPT-UHFFFAOYAY
Associated Data Sources and Commercial Suppliers
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1-(p-Hydr​oxyphenyl​)-2-[[b-h​ydroxy-b-​(3',5'-di​hydroxyph​enyl)]eth​yl]aminop​ropane

1,3-Benze​nediol, 5​-(1-hydro​xy-2-((2-​(4-hydrox​yphenyl)-​1-methyle​thyl)amin​o)ethyl)-

1,3-benze​nediol, 5​-[1-hydro​xy-2-[[2-​(4-hydrox​yphenyl)-​1-methyle​thyl]amin​o]ethyl]-

13392-18-2 [RN]

1944-12-3 [RN]

217-742-8 [EINECS/ELINCS]

3,5-Dihyd​roxy-a-[[​(p-hydrox​y-a-methy​lphenethy​l)amino]m​ethyl]ben​zyl Alcoh​ol

5-(1-hydr​oxy-2-{[2​-(4-hydro​xyphenyl)​-1-methyl​ethyl]ami​no}ethyl)​benzene-1​,3-diol

5-[1-Hydr​oxy-2-[[2​-(4-hydro​xyphenyl)​-1-methyl​ethyl]ami​no]ethyl]​-1,3-benz​enediol

Benzyl al​cohol, 3,​5-dihydro​xy-.alpha​.-(((p-hy​droxy-.al​pha.-meth​ylpheneth​yl)amino)​methyl)-

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 0.89
ALOGPS: 1.36 		# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): -2.07 ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1.79
#H bond acceptors: 5 #H bond donors: 5
#Freely Rotating Bonds: 10 Polar Surface Area: 40.16 Å2
Index of Refraction: 1.641 Molar Refractivity: 84.92 cm3
Molar Volume: 235.2 cm3 Polarizability: 33.66 10-24cm3
Surface Tension: 62.4 dyne/cm Density: 1.289 g/cm3
Flash Point: 203.1 °C Enthalpy of Vaporization: 89.43 kJ/mol
Boiling Point: 566 °C at 760 mmHg Vapour Pressure: 1.19E-13 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-012  (Modified Grain method)
    Subcooled liquid VP: 7.28E-010 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):  4.137e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93327 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.099E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -21.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3178
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1880
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4122
 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):  9.71E-008 Pa (7.28E-010 mm Hg)
  Log Koa (Koawin est  ): 22.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.9 
       Octanol/air (Koa) model:  9.57E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.1035 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.159 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.538E+004
      Log Koc:  4.404 

 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 = -0.412 (BCF = 0.3876)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.805E+019  hours   (4.086E+018 days)
    Half-Life from Model Lake :  1.07E+021  hours   (4.457E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.72e-013       0.839        1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 625 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 4, 8, 5, 7, 4, 0, 12, 0, 0, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.54
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.10
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.04
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
Serine ProteasesFXa, factor Xa1f0r0.02
Other EnzymesGPB, glycogen phosphorylase1a8i0.02
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
KinasesHSP90, human heat shock protein 901uy60.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Serine ProteasesTrypsin1bju0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
KinasesTK, thymidine kinase1kim0.00
Serine ProteasesThrombin1ba80.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
Other EnzymesNA, neuraminidase1a4g0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
MetalloenzymesADA, adenosine deaminase1stw0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Other EnzymesAChE, acetylcholinesterase1eve0.00