ChemSpider 2D Image | 3-(Dimethylamino)-2,2-dimethyl-7-hydroxy-1-tetralone | C14H19NO2

3-(Dimethylamino)-2,2-dimethyl-7-hydroxy-1-tetralone

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID112994

More details:

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

1(2H)-Naphthalenone, 3-(dimethylamino)-3,4-dihydro-7-hydroxy-2,2-dimethyl- [ACD/Index Name]
3-(Dimethylamino)-2,2-dimethyl-7-hydroxy-1-tetralone
3-(Diméthylamino)-7-hydroxy-2,2-diméthyl-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
3-(Dimethylamino)-7-hydroxy-2,2-dimethyl-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
3-(Dimethylamino)-7-hydroxy-2,2-dimethyl-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
3-Dadht
6329-03-9 [RN]
99447-37-7 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 376.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 181.5±27.9 °C
Index of Refraction: 1.574
Molar Refractivity: 67.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 6.62
ACD/KOC (pH 7.4): 69.50
Polar Surface Area: 41 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 203.9±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-006  (Modified Grain method)
    Subcooled liquid VP: 3.18E-005 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):  2.694e+004
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.624E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -10.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4246
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1757  (months      )
   Biowin4 (Primary Survey Model) :   3.0186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1658
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5711
 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):  0.00424 Pa (3.18E-005 mm Hg)
  Log Koa (Koawin est  ): 12.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0249 
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.5410 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1479
      Log Koc:  3.170 

 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 = -0.077 (BCF = 0.8383)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+009  hours   (6.469E+007 days)
    Half-Life from Model Lake : 1.694E+010  hours   (7.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       4.49e-006       1.47         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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