3,4-Dimethyl-N-phenylaniline C14H15N structure – Flashcards

Flashcard maker : Thomas Owen

C14H15N structure
Molecular Formula C14H15N
Average mass 197.276 Da
Density 1.0±0.1 g/cm3
Boiling Point 333.3±11.0 °C at 760 mmHg
Flash Point 163.6±14.7 °C
Molar Refractivity 65.3±0.3 cm3
Polarizability 25.9±0.5 10-24cm3
Surface Tension 41.0±3.0 dyne/cm
Molar Volume 188.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      55 °C TCI D3845
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      55 °C TCI
      55 °C TCI D3845
  • Miscellaneous
    • Appearance:

      White powder Novochemy
      [NC-30089]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30089]
      36/37/38 Novochemy
      [NC-30089]
      GHS07; GHS09 Novochemy
      [NC-30089]
      H332; H403 Novochemy
      [NC-30089]
      IRRITANT Matrix Scientific 075340
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30089]
      R52/53 Novochemy
      [NC-30089]
      TBC SynQuest 3731-1-13
      Warning Novochemy
      [NC-30089]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 333.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 163.6±14.7 °C
Index of Refraction: 1.611
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 902.28
ACD/KOC (pH 5.5): 4539.68
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 902.36
ACD/KOC (pH 7.4): 4540.05
Polar Surface Area: 12 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 188.0±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) = 4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 86.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000254 (Modified Grain method)
 Subcooled liquid VP: 0.000998 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): 8.116
 log Kow used: 4.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.6736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.39 (KowWin est)
 Log Kaw used: -4.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.671
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6573
 Biowin2 (Non-Linear Model) : 0.7779
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5006 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3226 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1162
 Biowin6 (MITI Non-Linear Model): 0.0562
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7305
 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): 0.133 Pa (0.000998 mm Hg)
 Log Koa (Koawin est ): 8.671
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.25E-005 
 Octanol/air (Koa) model: 0.000115 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000814 
 Mackay model : 0.0018 
 Octanol/air (Koa) model: 0.00912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5053
 Log Koc: 3.704 

 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 = 2.677 (BCF = 475.5)
 log Kow used: 4.39 (estimated)

 Volatilization from Water:
 Henry LC: 1.28E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 643.9 hours (26.83 days)
 Half-Life from Model Lake : 7142 hours (297.6 days)

 Removal In Wastewater Treatment:
 Total removal: 50.16 percent
 Total biodegradation: 0.48 percent
 Total sludge adsorption: 49.65 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0526 1.28 1000 
 Water 15.7 900 1000 
 Soil 75 1.8e+003 1000 
 Sediment 9.17 8.1e+003 0 
 Persistence Time: 1.15e+003 hr




 

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