ChemSpider 2D Image | triparanol | C27H32ClNO2

triparanol

  • Molecular FormulaC27H32ClNO2
  • Average mass438.001 Da
  • Monoisotopic mass437.212158 Da
  • ChemSpider ID6288

More details:






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

1-(4-(2-(diethylamino)ethoxy)phenyl)-1-(p-tolyl)-2-(p-chlorophenyl)ethanol
1-(p-(β-diethylaminoethoxy)phenyl)-1-(p-tolyl)-2-(p-chlorophenyl)ethanol
1,3-Propanediol, 2-methyl- [ACD/Index Name]
1-[4-[2-(Diethylamino)ethoxy]phenyl]-1-(p-tolyl)-2-(p-chlorophenyl )ethanol
1-[p-(2-Diethylaminoethoxy)phenyl]-1-(p-tolyl)-2-(p-chlorophenyl)ethanol
1010
2-(4-Chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethanol [ACD/IUPAC Name]
2-(4-Chlorophényl)-1-{4-[2-(diéthylamino)éthoxy]phényl}-1-(4-méthylphényl)éthanol [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethanol [German] [ACD/IUPAC Name]
2-(p-chlorophenyl)-1-(p-(β-diethylaminoethoxy)phenyl)-1-(p-tolyl)ethanol
More...

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

63S8C3RXGS [DBID]
UNII:63S8C3RXGS [DBID]
BRN 2064866 [DBID]
CPD-4522 [DBID]
MER 29 [DBID]
NSC 65345 [DBID]
NSC65345 [DBID]
T5200_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 546.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 284.5±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 129.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 19.17
ACD/KOC (pH 5.5): 38.90
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 150.63
ACD/KOC (pH 7.4): 305.73
Polar Surface Area: 33 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 386.4±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-012  (Modified Grain method)
    MP  (exp database):  103 deg C
    Subcooled liquid VP: 3.44E-011 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):  0.0269
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2087
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3499  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5491  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1239
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4912
 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):  4.59E-009 Pa (3.44E-011 mm Hg)
  Log Koa (Koawin est  ): 18.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  654 
       Octanol/air (Koa) model:  3.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.5170 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.077E+006
      Log Koc:  6.032 

 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 = 4.554 (BCF = 3.58e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+010  hours   (4.817E+008 days)
    Half-Life from Model Lake : 1.261E+011  hours   (5.254E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.000158        1.62         1000       
   Water     0.699           4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  45.5            3.89e+004    0          
     Persistence Time: 1.45e+004 hr




                    

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