25I-NBOMe C18H22INO3 structure

C18H22INO3 structure
Molecular Formula C18H22INO3
Average mass 427.277 Da
Density 1.4±0.1 g/cm3
Boiling Point 480.4±45.0 °C at 760 mmHg
Flash Point 244.4±28.7 °C
Molar Refractivity 101.5±0.3 cm3
Polarizability 40.2±0.5 10-24cm3
Surface Tension 41.9±3.0 dyne/cm
Molar Volume 302.4±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 480.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.4±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 6.80
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 38.39
ACD/KOC (pH 7.4): 175.69
Polar Surface Area: 40 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 302.4±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) = 4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 447.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 177.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.5E-008 (Modified Grain method)
 Subcooled liquid VP: 5.81E-007 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): 1.322
 log Kow used: 4.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.23599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.91E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.379E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.92 (KowWin est)
 Log Kaw used: -9.549 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.469
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3897
 Biowin2 (Non-Linear Model) : 0.0097
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9852 (months )
 Biowin4 (Primary Survey Model) : 3.3103 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3355
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6330
 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-005 Pa (5.81E-007 mm Hg)
 Log Koa (Koawin est ): 14.469
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0387 
 Octanol/air (Koa) model: 72.3 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.583 
 Mackay model : 0.756 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 127.4745 E-12 cm3/molecule-sec
 Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.007 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.092E+005
 Log Koc: 5.038 

 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 = 3.089 (BCF = 1229)
 log Kow used: 4.92 (estimated)

 Volatilization from Water:
 Henry LC: 6.91E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.751E+008 hours (7.298E+006 days)
 Half-Life from Model Lake : 1.911E+009 hours (7.961E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 75.01 percent
 Total biodegradation: 0.66 percent
 Total sludge adsorption: 74.35 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 7.85e-005 2.01 1000 
 Water 6.46 1.44e+003 1000 
 Soil 77 2.88e+003 1000 
 Sediment 16.5 1.3e+004 0 
 Persistence Time: 3.41e+003 hr




 

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