ChemSpider 2D Image | 5-Hydroxy-2-methyl-2-dipropylaminotetralin | C17H27NO

5-Hydroxy-2-methyl-2-dipropylaminotetralin

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID119019

More details:

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

1-Naphthalenol, 6-(dipropylamino)-5,6,7,8-tetrahydro-6-methyl- [ACD/Index Name]
1-Naphthalenol, 6-(dipropylamino)-5,6,7,8-tetrahydro-6-methyl-, (±)-
5-Hydroxy-2-methyl-2-dipropylaminotetralin
6-(Dipropylamino)-6-méthyl-5,6,7,8-tétrahydro-1-naphtalénol [French] [ACD/IUPAC Name]
6-(Dipropylamino)-6-methyl-5,6,7,8-tetrahydro-1-naphthalenol [ACD/IUPAC Name]
6-(Dipropylamino)-6-methyl-5,6,7,8-tetrahydro-1-naphthalinol [German] [ACD/IUPAC Name]
5-Hydroxy-2-methyl-2-(di-n-propylamino)tetralin
5-OH-2-Mpat
85592-61-6 [RN]
92042-81-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 376.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 163.2±26.5 °C
Index of Refraction: 1.548
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.11
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 11.38
ACD/KOC (pH 7.4): 58.64
Polar Surface Area: 23 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 255.2±5.0 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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.4E-006 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):  3.076
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7743 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -5.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3926
   Biowin2 (Non-Linear Model)     :   0.0284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3550
   Biowin6 (MITI Non-Linear Model):   0.1317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1556
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 10.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.00325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  0.206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.6797 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.605 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2264
      Log Koc:  3.355 

 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 = 2.746 (BCF = 557.7)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+004  hours   (706.9 days)
    Half-Life from Model Lake : 1.852E+005  hours   (7718 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0152          0.388        1000       
   Water     15.2            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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