Found 1 result

Search term: ZVJHJDDKYZXRJI-UHFFFAOYSA-O (Found by InChIKey (full match))
ChemSpider 2D Image | 3,4-Dihydro-2H-pyrrolium | C4H8N

3,4-Dihydro-2H-pyrrolium

  • Molecular FormulaC4H8N
  • Average mass70.113 Da
  • Monoisotopic mass70.065125 Da
  • ChemSpider ID10140278

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-Pyrrole, 3,4-dihydro-, conjugate acid [ACD/Index Name]
3,4-Dihydro-2H-pyrrolium [ACD/IUPAC Name]
3,4-Dihydro-2H-pyrrolium [German] [ACD/IUPAC Name]
3,4-Dihydro-2H-pyrrolium [French] [ACD/IUPAC Name]
1-pyrroline
1-pyrrolinium

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:36781 [DBID]

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

Density:
Boiling Point: 113.7±13.0 °C at 760 mmHg
Vapour Pressure: 24.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 13.5±20.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.78
Polar Surface Area: 14 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  80.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2349
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3695.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -0.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7146
   Biowin2 (Non-Linear Model)     :   0.8836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0465  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5782
   Biowin6 (MITI Non-Linear Model):   0.7523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  1.04E+004 Pa (78 mm Hg)
  Log Koa (Koawin est  ): 2.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-010 
       Octanol/air (Koa) model:  1.83E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-008 
       Mackay model           :  2.31E-008 
       Octanol/air (Koa) model:  1.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0711 E-12 cm3/molecule-sec
      Half-Life =     2.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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 = 0.888 (BCF = 7.732)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.00377 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9774  hours   (58.64 min)
    Half-Life from Model Lake :      80.37  hours   (3.349 days)

 Removal In Wastewater Treatment:
    Total removal:              60.44  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.20  percent
    Total to Air:               59.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.6            63           1000       
   Water     49.3            360          1000       
   Soil      21.9            720          1000       
   Sediment  0.186           3.24e+003    0          
     Persistence Time: 131 hr

Click to predict properties on the Chemicalize site


Advertisement