14-Aminononacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaen-3-ol C34H23NO

C34H23NO structure
Molecular Formula C34H23NO
Average mass 461.552 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 142.0±0.3 cm3
Polarizability 56.3±0.5 10-24cm3
Surface Tension 69.8±3.0 dyne/cm
Molar Volume 336.0±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.787
Molar Refractivity: 142.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 13413.29
ACD/KOC (pH 5.5): 29086.64
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17287.26
ACD/KOC (pH 7.4): 37487.33
Polar Surface Area: 46 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 336.0±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) = 5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 644.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 279.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.84E-018 (Modified Grain method)
 Subcooled liquid VP: 5.81E-015 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): 0.002908
 log Kow used: 5.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.6544e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.846E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0590
 Biowin2 (Non-Linear Model) : 0.7292
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0642 (months )
 Biowin4 (Primary Survey Model) : 3.0804 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3741
 Biowin6 (MITI Non-Linear Model): 0.0008
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7062
 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): 7.75E-013 Pa (5.81E-015 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.87E+006 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 404.7669 E-12 cm3/molecule-sec
 Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.026 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec
 Half-Life = 0.005 Days (at 7E11 mol/cm3)
 Half-Life = 7.381 Min
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.397E+008
 Log Koc: 8.145 

 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 = 3.381 (BCF = 2406)
 log Kow used: 5.30 (estimated)

 Volatilization from Water:
 Henry LC: 1.85E-015 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 6.813E+011 hours (2.839E+010 days)
 Half-Life from Model Lake : 7.433E+012 hours (3.097E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 85.18 percent
 Total biodegradation: 0.73 percent
 Total sludge adsorption: 84.45 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 0.00191 0.103 1000 
 Water 6.8 1.44e+003 1000 
 Soil 54 2.88e+003 1000 
 Sediment 39.2 1.3e+004 0 
 Persistence Time: 2.58e+003 hr




 

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