N,N,4-Trimethylbenzamide C10H13NO structure

C10H13NO structure
Molecular Formula C10H13NO
Average mass 163.216 Da
Density 1.0±0.1 g/cm3
Boiling Point 287.9±19.0 °C at 760 mmHg
Flash Point 128.7±12.7 °C
Molar Refractivity 49.5±0.3 cm3
Polarizability 19.6±0.5 10-24cm3
Surface Tension 36.4±3.0 dyne/cm
Molar Volume 161.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 128.7±12.7 °C
Index of Refraction: 1.527
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.94
ACD/KOC (pH 5.5): 166.90
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.94
ACD/KOC (pH 7.4): 166.90
Polar Surface Area: 20 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 161.0±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) = 1.28
 Log Kow (Exper. database match) = 1.72
 Exper. Ref: Suryanarayana,MVS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 277.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 65.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00447 (Modified Grain method)
 MP (exp database): 41 deg C
 BP (exp database): 156 @ 10 mm Hg deg C
 Subcooled liquid VP: 0.00624 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): 2247
 log Kow used: 1.72 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1755.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.18E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.272E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.72 (exp database)
 Log Kaw used: -6.317 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.037
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9347
 Biowin2 (Non-Linear Model) : 0.9813
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7094 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7491 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4283
 Biowin6 (MITI Non-Linear Model): 0.3837
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6444
 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): 0.832 Pa (0.00624 mm Hg)
 Log Koa (Koawin est ): 8.037
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.61E-006 
 Octanol/air (Koa) model: 2.67E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00013 
 Mackay model : 0.000288 
 Octanol/air (Koa) model: 0.00213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.8914 E-12 cm3/molecule-sec
 Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.144 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000209 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 143.7
 Log Koc: 2.158 

 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 = 0.624 (BCF = 4.211)
 log Kow used: 1.72 (expkow database)

 Volatilization from Water:
 Henry LC: 1.18E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.339E+004 hours (2641 days)
 Half-Life from Model Lake : 6.916E+005 hours (2.882E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.06 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.96 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 0.107 12.3 1000 
 Water 29.7 900 1000 
 Soil 70.1 1.8e+003 1000 
 Sediment 0.0872 8.1e+003 0 
 Persistence Time: 1.15e+003 hr




 

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