ChemSpider 2D Image | 1-(3,4-Dihydro-2(1H)-isoquinolinyl)-3-(3-methoxyphenoxy)-2-propanol | C19H23NO3

1-(3,4-Dihydro-2(1H)-isoquinolinyl)-3-(3-methoxyphenoxy)-2-propanol

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID512586

More details:

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

1-(3,4-Dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-phenoxy)-propan-2-ol
1-(3,4-Dihydro-2(1H)-isochinolinyl)-3-(3-methoxyphenoxy)-2-propanol [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinoléinyl)-3-(3-méthoxyphénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinolinyl)-3-(3-methoxyphenoxy)-2-propanol [ACD/IUPAC Name]
1-(3,4-Dihydroisoquinolin-2(1H)-yl)-3-(3-methoxyphenoxy)propan-2-ol
2(1H)-Isoquinolineethanol, 3,4-dihydro-α-[(3-methoxyphenoxy)methyl]- [ACD/Index Name]
1-(3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-(3-METHOXYPHENOXY)PROPAN-2-OL
1-(3-methoxyphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
439128-96-8 [RN]
MFCD02069222

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

EU-0039732 [DBID]
IFLab1_003820 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 505.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 259.2±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.69
ACD/KOC (pH 5.5): 12.42
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 80.06
ACD/KOC (pH 7.4): 587.74
Polar Surface Area: 42 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 271.7±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-008 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):  491.5
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.568E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -12.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8703
   Biowin2 (Non-Linear Model)     :   0.9260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2207  (months      )
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2692
   Biowin6 (MITI Non-Linear Model):   0.1208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9560
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 14.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.4531 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.413 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2646
      Log Koc:  3.423 

 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 = 0.748 (BCF = 5.6)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.373E+010  hours   (1.822E+009 days)
    Half-Life from Model Lake : 4.771E+011  hours   (1.988E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       5.12e-006       0.814        1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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