1-Methyl-3,4-dihydroisoquinoline C10H11N structure

C10H11N structure
Molecular Formula C10H11N
Average mass 145.201 Da
Density 1.0±0.1 g/cm3
Boiling Point 229.8±33.0 °C at 760 mmHg
Flash Point 84.3±26.2 °C
Molar Refractivity 46.4±0.5 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 35.9±7.0 dyne/cm
Molar Volume 140.2±7.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 229.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 84.3±26.2 °C
Index of Refraction: 1.576
Molar Refractivity: 46.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 4.88
ACD/KOC (pH 5.5): 59.40
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.57
ACD/KOC (pH 7.4): 445.60
Polar Surface Area: 12 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 140.2±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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 233.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0449 (Modified Grain method)
Subcooled liquid VP: 0.0603 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): 11.57
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9797 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.53E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.415E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -1.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.475
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7331
Biowin2 (Non-Linear Model) : 0.8211
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8034 (weeks )
Biowin4 (Primary Survey Model) : 3.5697 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2775
Biowin6 (MITI Non-Linear Model): 0.2584
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1330
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): 8.04 Pa (0.0603 mm Hg)
Log Koa (Koawin est ): 6.475
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.73E-007 
Octanol/air (Koa) model: 7.33E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-005 
Mackay model : 2.98E-005 
Octanol/air (Koa) model: 5.86E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2774 E-12 cm3/molecule-sec
Half-Life = 1.292 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.506 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.17E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1498
Log Koc: 3.176 
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 = 2.760 (BCF = 575.7)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 0.000253 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.018 hours
Half-Life from Model Lake : 144.9 hours (6.037 days)
Removal In Wastewater Treatment:
Total removal: 58.51 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 53.41 percent
Total to Air: 4.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.84 31 1000 
Water 16.9 360 1000 
Soil 73.9 720 1000 
Sediment 6.34 3.24e+003 0 
Persistence Time: 467 hr

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