ChemSpider 2D Image | Th 1165a | C17H21NO4

Th 1165a

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID3226

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(p-Hydroxyphenyl)-2-[[b-hydroxy-b-(3',5'-dihydroxyphenyl)]ethyl]aminopropane
1,3-Benzenediol, 5-(1-hydroxy-2-((2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-
1,3-Benzenediol, 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]- [ACD/Index Name]
1944-12-3 [RN]
217-742-8 [EINECS]
3,5-Dihydroxy-a-[[(p-hydroxy-a-methylphenethyl)amino]methyl]benzyl Alcohol
5-(1-Hydroxy-2-{[1-(4-hydroxyphenyl)-2-propanyl]amino}ethyl)-1,3-benzenediol [ACD/IUPAC Name]
5-(1-Hydroxy-2-{[1-(4-hydroxyphényl)-2-propanyl]amino}éthyl)-1,3-benzènediol [French] [ACD/IUPAC Name]
5-(1-Hydroxy-2-{[1-(4-hydroxyphenyl)-2-propanyl]amino}ethyl)-1,3-benzoldiol [German] [ACD/IUPAC Name]
5-(1-Hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2157041 [DBID]
DivK1c_000405 [DBID]
KBio1_000405 [DBID]
KBio2_001726 [DBID]
KBio2_004294 [DBID]
KBio2_006862 [DBID]
KBio3_001890 [DBID]
KBioGR_001507 [DBID]
KBioSS_001726 [DBID]
NINDS_000405 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 566.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 203.1±19.3 °C
Index of Refraction: 1.642
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.38
Polar Surface Area: 93 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 235.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 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




                    

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