N-Methyl-1-(1-naphthyl)methanamine C12H13N structure

C12H13N structure
Molecular Formula C12H13N
Average mass 171.238 Da
Density 1.0±0.1 g/cm3
Boiling Point 287.9±9.0 °C at 760 mmHg
Flash Point 146.6±10.9 °C
Molar Refractivity 57.2±0.3 cm3
Polarizability 22.7±0.5 10-24cm3
Surface Tension 40.1±3.0 dyne/cm
Molar Volume 165.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow liquid Novochemy
      [NC-30857]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30857]
      36/37/38 Novochemy
      [NC-30857]
      GHS02; GHS07; GHS09 Novochemy
      [NC-30857]
      H332; H403 Novochemy
      [NC-30857]
      IRRITANT Matrix Scientific 007083
      P309+P311; P211; P242 Novochemy
      [NC-30857]
      Warning Novochemy
      [NC-30857]
      Xn Novochemy
      [NC-30857]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.9±9.0 °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: 146.6±10.9 °C
Index of Refraction: 1.610
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.31
ACD/KOC (pH 7.4): 11.78
Polar Surface Area: 12 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 165.2±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) = 2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 296.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 67.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000951 (Modified Grain method)
 Subcooled liquid VP: 0.00239 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): 2989
 log Kow used: 2.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 615.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.31E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.169E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.71 (KowWin est)
 Log Kaw used: -5.271 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.981
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8199
 Biowin2 (Non-Linear Model) : 0.8438
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8452 (weeks )
 Biowin4 (Primary Survey Model) : 3.6440 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2382
 Biowin6 (MITI Non-Linear Model): 0.1227
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2585
 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): 0.319 Pa (0.00239 mm Hg)
 Log Koa (Koawin est ): 7.981
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.41E-006 
 Octanol/air (Koa) model: 2.35E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00034 
 Mackay model : 0.000753 
 Octanol/air (Koa) model: 0.00188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 126.6237 E-12 cm3/molecule-sec
 Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.014 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000546 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6110
 Log Koc: 3.786 

 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 = 1.388 (BCF = 24.41)
 log Kow used: 2.71 (estimated)

 Volatilization from Water:
 Henry LC: 1.31E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5850 hours (243.7 days)
 Half-Life from Model Lake : 6.393E+004 hours (2664 days)

 Removal In Wastewater Treatment:
 Total removal: 3.86 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.75 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.194 2.03 1000 
 Water 25.8 360 1000 
 Soil 73.8 720 1000 
 Sediment 0.255 3.24e+003 0 
 Persistence Time: 466 hr




 

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