Flashcards and Answers – Minoxidil C9H15N5O structure

Flashcard maker : Maisie Clarke

Molecular Formula C9H15N5O
Average mass 209.248 Da
Density 1.5±0.1 g/cm3
Boiling Point 351.7±45.0 °C at 760 mmHg
Flash Point 166.5±28.7 °C
Molar Refractivity 54.6±0.5 cm3
Polarizability 21.6±0.5 10-24cm3
Surface Tension 71.5±7.0 dyne/cm
Molar Volume 137.6±7.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.5±0.1 g/cm3
Boiling Point: 351.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.1±6.0 kJ/mol
Flash Point: 166.5±28.7 °C
Index of Refraction: 1.724
Molar Refractivity: 54.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -3.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 71.5±7.0 dyne/cm
Molar Volume: 137.6±7.0 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) = 0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 424.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 177.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.28E-010 (Modified Grain method)
 Subcooled liquid VP: 3.54E-008 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): 2.295e+004
 log Kow used: 0.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.09E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.113E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.27 (KowWin est)
 Log Kaw used: -13.068 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.338
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8018
 Biowin2 (Non-Linear Model) : 0.7590
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7612 (weeks )
 Biowin4 (Primary Survey Model) : 3.5891 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2277
 Biowin6 (MITI Non-Linear Model): 0.0699
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3398
 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): 4.72E-006 Pa (3.54E-008 mm Hg)
 Log Koa (Koawin est ): 13.338
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.636 
 Octanol/air (Koa) model: 5.35 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.958 
 Mackay model : 0.981 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 209.8912 E-12 cm3/molecule-sec
 Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.612 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4975
 Log Koc: 3.697 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.27 (estimated)

 Volatilization from Water:
 Henry LC: 2.09E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.052E+011 hours (1.688E+010 days)
 Half-Life from Model Lake : 4.421E+012 hours (1.842E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.52e-006 1.21 1000 
 Water 38 360 1000 
 Soil 61.9 720 1000 
 Sediment 0.0708 3.24e+003 0 
 Persistence Time: 585 hr




 

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New