3-(Dimethylamino)-1-phenyl-1-propanol C11H17NO structure

C11H17NO structure
Molecular Formula C11H17NO
Average mass 179.259 Da
Density 1.0±0.1 g/cm3
Boiling Point 284.4±28.0 °C at 760 mmHg
Flash Point 99.8±20.6 °C
Molar Refractivity 55.0±0.3 cm3
Polarizability 21.8±0.5 10-24cm3
Surface Tension 39.5±3.0 dyne/cm
Molar Volume 177.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-28005]
    • Safety:

      20/21/22 Novochemy
      [NC-28005]
      20/21/36/37/39 Novochemy
      [NC-28005]
      GHS07; GHS09 Novochemy
      [NC-28005]
      H332; H403 Novochemy
      [NC-28005]
      P309+P311; P211; P242 Novochemy
      [NC-28005]
      R52/53 Novochemy
      [NC-28005]
      TBC SynQuest 4656-1-0Q
      Warning Novochemy
      [NC-28005]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 284.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 99.8±20.6 °C
Index of Refraction: 1.532
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.14
Polar Surface Area: 23 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 177.3±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) = 1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 277.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 46.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000351 (Modified Grain method)
 Subcooled liquid VP: 0.000556 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): 5.444e+004
 log Kow used: 1.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 96659 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 : 1.90E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.521E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.19 (KowWin est)
 Log Kaw used: -8.110 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.300
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7438
 Biowin2 (Non-Linear Model) : 0.7608
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7302 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4354 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3861
 Biowin6 (MITI Non-Linear Model): 0.3265
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4391
 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): 0.0741 Pa (0.000556 mm Hg)
 Log Koa (Koawin est ): 9.300
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.05E-005 
 Octanol/air (Koa) model: 0.00049 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00146 
 Mackay model : 0.00323 
 Octanol/air (Koa) model: 0.0377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 93.7443 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.369 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 106.5
 Log Koc: 2.027 

 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 = -0.433 (BCF = 0.3686)
 log Kow used: 1.19 (estimated)

 Volatilization from Water:
 Henry LC: 1.9E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.126E+006 hours (1.719E+005 days)
 Half-Life from Model Lake : 4.501E+007 hours (1.875E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 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 0.00234 2.74 1000 
 Water 38.3 900 1000 
 Soil 61.6 1.8e+003 1000 
 Sediment 0.0848 8.1e+003 0 
 Persistence Time: 1.09e+003 hr




 

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