Azipramine C26H26N2 structure

Flashcard maker : Claire Scott

Molecular Formula C26H26N2
Average mass 366.498 Da
Density 1.1±0.1 g/cm3
Boiling Point 526.8±50.0 °C at 760 mmHg
Flash Point 272.4±30.1 °C
Molar Refractivity 117.4±0.5 cm3
Polarizability 46.5±0.5 10-24cm3
Surface Tension 43.5±7.0 dyne/cm
Molar Volume 329.1±7.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 117.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 53.83
ACD/KOC (pH 5.5): 96.66
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 2040.29
ACD/KOC (pH 7.4): 3663.44
Polar Surface Area: 8 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 329.1±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) = 6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 508.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 216.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.51E-010 (Modified Grain method)
 Subcooled liquid VP: 1.66E-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): 0.01339
 log Kow used: 6.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0036662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.01E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.438E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.40 (KowWin est)
 Log Kaw used: -11.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.784
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6599
 Biowin2 (Non-Linear Model) : 0.2915
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9319 (months )
 Biowin4 (Primary Survey Model) : 2.8303 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5292
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6875
 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): 2.21E-006 Pa (1.66E-008 mm Hg)
 Log Koa (Koawin est ): 17.784
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.36 
 Octanol/air (Koa) model: 1.49E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.98 
 Mackay model : 0.991 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 299.0534 E-12 cm3/molecule-sec
 Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.752 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.843E+007
 Log Koc: 7.585 

 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 = 4.226 (BCF = 1.682e+004)
 log Kow used: 6.40 (estimated)

 Volatilization from Water:
 Henry LC: 1.01E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.11E+010 hours (4.624E+008 days)
 Half-Life from Model Lake : 1.211E+011 hours (5.044E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 93.28 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.51 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 1.84e-005 0.858 1000 
 Water 1.7 1.44e+003 1000 
 Soil 45.7 2.88e+003 1000 
 Sediment 52.6 1.3e+004 0 
 Persistence Time: 5.75e+003 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member