pyrroline C4H7N structure

C4H7N structure
Molecular Formula C4H7N
Average mass 69.105 Da
Density 0.9±0.1 g/cm3
Boiling Point 119.8±10.0 °C at 760 mmHg
Flash Point 24.4±14.4 °C
Molar Refractivity 21.4±0.3 cm3
Polarizability 8.5±0.5 10-24cm3
Surface Tension 31.2±3.0 dyne/cm
Molar Volume 78.0±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-45087]
    • Safety:

      20/21/22 Novochemy
      [NC-45087]
      20/21/36/37/39 Novochemy
      [NC-45087]
      GHS07; GHS09 Novochemy
      [NC-45087]
      H332; H403 Novochemy
      [NC-45087]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-45087]
      Warning Novochemy
      [NC-45087]
      Xn Novochemy
      [NC-45087]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 119.8±10.0 °C at 760 mmHg
Vapour Pressure: 15.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 24.4±14.4 °C
Index of Refraction: 1.461
Molar Refractivity: 21.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.76
Polar Surface Area: 12 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 78.0±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) = 0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 105.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): -34.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 29.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.353e+005
 log Kow used: 0.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.8166e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.01E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.028E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.48 (KowWin est)
 Log Kaw used: -3.085 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.565
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8685
 Biowin2 (Non-Linear Model) : 0.9584
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0709 (weeks )
 Biowin4 (Primary Survey Model) : 3.7913 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5917
 Biowin6 (MITI Non-Linear Model): 0.6849
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6263
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.73E+003 Pa (28 mm Hg)
 Log Koa (Koawin est ): 3.565
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.04E-010 
 Octanol/air (Koa) model: 9.02E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.9E-008 
 Mackay model : 6.43E-008 
 Octanol/air (Koa) model: 7.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 104.4130 E-12 cm3/molecule-sec
 Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.229 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 4.67E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 50.63
 Log Koc: 1.704 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.48 (estimated)

 Volatilization from Water:
 Henry LC: 2.01E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 25.06 hours (1.044 days)
 Half-Life from Model Lake : 343.1 hours (14.3 days)

 Removal In Wastewater Treatment:
 Total removal: 2.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 1.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.433 2.23 1000 
 Water 47.8 360 1000 
 Soil 51.7 720 1000 
 Sediment 0.0899 3.24e+003 0 
 Persistence Time: 304 hr




 

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