Desoxypipradrol C18H21N structure

Flashcard maker : Thomas Owen

C18H21N structure
Molecular FormulaC18H21N
Average mass251.366 Da
Density1.0±0.1 g/cm3
Boiling Point366.3±11.0 °C at 760 mmHg
Flash Point181.3±14.7 °C
Molar Refractivity80.0±0.3 cm3
Polarizability31.7±0.5 10-24cm3
Surface Tension40.5±3.0 dyne/cm
Molar Volume244.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      59-61 °C LabNetwork LN00171664
    • Experimental LogP:

      4.462 Vitas-M STK893433
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-03232]
    • Safety:

      20/21/22 Novochemy
      [NC-03232]
      20/21/36/37/39 Novochemy
      [NC-03232]
      GHS07; GHS09 Novochemy
      [NC-03232]
      H332; H403 Novochemy
      [NC-03232]
      IRRITANT Matrix Scientific 072368
      P332+P313; P305+P351+P338 Novochemy
      [NC-03232]
      R52/53 Novochemy
      [NC-03232]
      Warning Novochemy
      [NC-03232]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 366.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 181.3±14.7 °C
Index of Refraction: 1.568
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 7.43
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 7.50
ACD/KOC (pH 7.4): 28.76
Polar Surface Area: 12 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 244.6±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) = 4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 368.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 124.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.83E-006 (Modified Grain method)
 Subcooled liquid VP: 4.71E-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): 38.83
 log Kow used: 4.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.2536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.48E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.114E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.43 (KowWin est)
 Log Kaw used: -5.218 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.648
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0926
 Biowin2 (Non-Linear Model) : 0.9912
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6373 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4696 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1614
 Biowin6 (MITI Non-Linear Model): 0.0609
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0265
 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): 0.00628 Pa (4.71E-005 mm Hg)
 Log Koa (Koawin est ): 9.648
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000478 
 Octanol/air (Koa) model: 0.00109 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.017 
 Mackay model : 0.0368 
 Octanol/air (Koa) model: 0.0803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 116.8570 E-12 cm3/molecule-sec
 Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.098 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.509E+005
 Log Koc: 5.399 

 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 = 2.713 (BCF = 516.2)
 log Kow used: 4.43 (estimated)

 Volatilization from Water:
 Henry LC: 1.48E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6274 hours (261.4 days)
 Half-Life from Model Lake : 6.857E+004 hours (2857 days)

 Removal In Wastewater Treatment:
 Total removal: 52.30 percent
 Total biodegradation: 0.49 percent
 Total sludge adsorption: 51.80 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 0.0806 2.2 1000 
 Water 15.2 900 1000 
 Soil 75 1.8e+003 1000 
 Sediment 9.71 8.1e+003 0 
 Persistence Time: 1.2e+003 hr




 

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