ChemSpider 2D Image | Bis[4-(dimethylamino)phenyl][4-(ethylamino)-1-naphthyl]methanol | C29H33N3O

Bis[4-(dimethylamino)phenyl][4-(ethylamino)-1-naphthyl]methanol

  • Molecular FormulaC29H33N3O
  • Average mass439.592 Da
  • Monoisotopic mass439.262360 Da
  • ChemSpider ID73303

More details:

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

1-Naphthalenemethanol, α,α-bis(4-(dimethylamino)phenyl)-4-(ethylamino)-
1-Naphthalenemethanol, α,α-bis[4-(dimethylamino)phenyl]-4-(ethylamino)- [ACD/Index Name]
229-852-3 [EINECS]
6786-84-1 [RN]
Bis[4-(dimethylamino)phenyl][4-(ethylamino)-1-naphthyl]methanol [ACD/IUPAC Name]
Bis[4-(dimethylamino)phenyl][4-(ethylamino)-1-naphthyl]methanol [German] [ACD/IUPAC Name]
Bis[4-(diméthylamino)phényl][4-(éthylamino)-1-naphtyl]méthanol [French] [ACD/IUPAC Name]
α,α-Bis(4-(dimethylamino)phenyl)-4-(ethylamino)naphthalene-1-methanol
1325-92-4 [RN]
1-Naphthalenemethanol, α,α-bis[4-(dimethylamino)phenyl]-4-(ethylamino)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 646.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.8±31.5 °C
Index of Refraction: 1.677
Molar Refractivity: 141.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 1952.97
ACD/KOC (pH 5.5): 4756.76
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11086.06
ACD/KOC (pH 7.4): 27001.83
Polar Surface Area: 39 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 376.4±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-015  (Modified Grain method)
    Subcooled liquid VP: 9.73E-013 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):  0.01222
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -14.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2899
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3710  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3757  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6889
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6336
 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):  1.3E-010 Pa (9.73E-013 mm Hg)
  Log Koa (Koawin est  ): 20.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+004 
       Octanol/air (Koa) model:  1.79E+008 
   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 = 414.0527 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.599 Min
   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    :  1.371E+006
      Log Koc:  6.137 

 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 = 3.945 (BCF = 8813)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.41E+013  hours   (1.421E+012 days)
    Half-Life from Model Lake :  3.72E+014  hours   (1.55E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       5.58e-005       0.62         1000       
   Water     1.17            4.32e+003    1000       
   Soil      60              8.64e+003    1000       
   Sediment  38.8            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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