ChemSpider 2D Image | 1-Pyrrolidinylacetonitrile | C6H10N2

1-Pyrrolidinylacetonitrile

  • Molecular FormulaC6H10N2
  • Average mass110.157 Da
  • Monoisotopic mass110.084396 Da
  • ChemSpider ID85968

More details:

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

1-Pyrrolidineacetonitrile [ACD/Index Name]
1-Pyrrolidinylacetonitril [German] [ACD/IUPAC Name]
1-Pyrrolidinylacetonitrile [ACD/IUPAC Name]
1-Pyrrolidinylacétonitrile [French] [ACD/IUPAC Name]
29134-29-0 [RN]
Pyrrolidin-1-ylacetonitrile
pyrrolidine-1-acetonitrile
(1-Pyrrolidino)Acetonitrile
[29134-29-0] [RN]
1152964-31-2 [RN]
More...

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

AI3-23764 [DBID]
BRN 0106157 [DBID]
MFCD00014098 [DBID]
NSC 26714 [DBID]
NSC26714 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 185.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 66.2±11.9 °C
Index of Refraction: 1.476
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.96
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.31
Polar Surface Area: 27 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 110.7±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.322  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.571e+005
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -6.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4996
   Biowin6 (MITI Non-Linear Model):   0.5288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6928
 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):  39.3 Pa (0.295 mm Hg)
  Log Koa (Koawin est  ): 6.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-008 
       Octanol/air (Koa) model:  1.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-006 
       Mackay model           :  6.1E-006 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1346 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.62
      Log Koc:  1.619 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.208E+004  hours   (2170 days)
    Half-Life from Model Lake : 5.682E+005  hours   (2.368E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.143           15           1000       
   Water     45.8            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 910 hr

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