3,3-Diphenylpropylamine C15H17N structure

C15H17N structure
Molecular Formula C15H17N
Average mass 211.302 Da
Density 1.0±0.1 g/cm3
Boiling Point 331.9±31.0 °C at 760 mmHg
Flash Point 155.2±17.0 °C
Molar Refractivity 68.4±0.3 cm3
Polarizability 27.1±0.5 10-24cm3
Surface Tension 42.2±3.0 dyne/cm
Molar Volume 206.3±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 331.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 155.2±17.0 °C
Index of Refraction: 1.577
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.34
Polar Surface Area: 26 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 206.3±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) = 3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 328.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 92.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.55E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000428 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): 764.6
 log Kow used: 3.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 31.524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.70E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.473E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.17 (KowWin est)
 Log Kaw used: -5.449 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.619
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1116
 Biowin2 (Non-Linear Model) : 0.9950
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7258 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5274 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2880
 Biowin6 (MITI Non-Linear Model): 0.1771
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4661
 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): 0.0571 Pa (0.000428 mm Hg)
 Log Koa (Koawin est ): 8.619
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.26E-005 
 Octanol/air (Koa) model: 0.000102 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0019 
 Mackay model : 0.00419 
 Octanol/air (Koa) model: 0.0081 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.7352 E-12 cm3/molecule-sec
 Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.869 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00304 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.103E+004
 Log Koc: 4.708 

 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 = 1.741 (BCF = 55.07)
 log Kow used: 3.17 (estimated)

 Volatilization from Water:
 Henry LC: 8.7E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9784 hours (407.7 days)
 Half-Life from Model Lake : 1.069E+005 hours (4452 days)

 Removal In Wastewater Treatment:
 Total removal: 7.43 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.29 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 0.178 5.74 1000 
 Water 17.1 900 1000 
 Soil 82.1 1.8e+003 1000 
 Sediment 0.573 8.1e+003 0 
 Persistence Time: 1.17e+003 hr




 

Click to predict properties on the Chemicalize site