Bis[4-(dimethylamino)phenyl]methanol C17H22N2O structure

Flashcard maker : Michael Seabolt

Molecular Formula C17H22N2O
Average mass 270.369 Da
Density 1.1±0.1 g/cm3
Boiling Point 446.3±45.0 °C at 760 mmHg
Flash Point 228.7±27.4 °C
Molar Refractivity 85.7±0.3 cm3
Polarizability 34.0±0.5 10-24cm3
Surface Tension 47.4±3.0 dyne/cm
Molar Volume 243.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      104 °C TCI B1310, B0480
      101 °C Jean-Claude Bradley Open Melting Point Dataset 24440
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      104 °C TCI
      104 °C TCI B1310, B0480
  • Gas Chromatography
    • Retention Index (Kovats):

      2153 (estimated with error: 89) NIST Spectra mainlib_235780

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 228.7±27.4 °C
Index of Refraction: 1.623
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 54.15
ACD/KOC (pH 5.5): 518.28
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.14
ACD/KOC (pH 7.4): 891.40
Polar Surface Area: 27 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 243.1±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) = 3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 383.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 132.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.02E-007 (Modified Grain method)
 MP (exp database): 100-102 deg C
 Subcooled liquid VP: 5.46E-007 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): 43.86
 log Kow used: 3.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 571.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.44E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.274E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.07 (KowWin est)
 Log Kaw used: -9.741 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.811
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3670
 Biowin2 (Non-Linear Model) : 0.0154
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2520 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.0111 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0431
 Biowin6 (MITI Non-Linear Model): 0.0094
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.2295
 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): 7.28E-005 Pa (5.46E-007 mm Hg)
 Log Koa (Koawin est ): 12.811
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0412 
 Octanol/air (Koa) model: 1.59 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.598 
 Mackay model : 0.767 
 Octanol/air (Koa) model: 0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 211.9892 E-12 cm3/molecule-sec
 Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.605 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 748.6
 Log Koc: 2.874 

 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 = 1.010 (BCF = 10.23)
 log Kow used: 3.07 (estimated)

 Volatilization from Water:
 Henry LC: 4.44E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.168E+008 hours (9.035E+006 days)
 Half-Life from Model Lake : 2.365E+009 hours (9.856E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 6.33 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.20 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 5.98e-005 1.21 1000 
 Water 12.6 900 1000 
 Soil 87.1 1.8e+003 1000 
 Sediment 0.336 8.1e+003 0 
 Persistence Time: 1.79e+003 hr


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