ChemSpider 2D Image | 4-(1-Pyrrolidinyl)benzonitrile | C11H12N2

4-(1-Pyrrolidinyl)benzonitrile

  • Molecular FormulaC11H12N2
  • Average mass172.226 Da
  • Monoisotopic mass172.100052 Da
  • ChemSpider ID4142694

More details:

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

10282-30-1 [RN]
4-(1-Pyrrolidinyl)benzonitril [German] [ACD/IUPAC Name]
4-(1-Pyrrolidinyl)benzonitrile [ACD/IUPAC Name]
4-(1-Pyrrolidinyl)benzonitrile [French] [ACD/IUPAC Name]
4-(Pyrrolidin-1-yl)benzonitrile
4-Pyrrolidin-1-yl-benzonitrile
Benzonitrile, 4-(1-pyrrolidinyl)- [ACD/Index Name]
MFCD07368512 [MDL number]
[(4-methyl-2-nitro-phenoxy)methylsulfanyl-methylsulfanyl-methylene]cyanamide
[10282-30-1] [RN]
More...

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

CCRIS 4693 [DBID]
ZINC04272193 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 150.5±12.4 °C
Index of Refraction: 1.588
Molar Refractivity: 51.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 17.32
ACD/KOC (pH 5.5): 206.78
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.38
ACD/KOC (pH 7.4): 505.86
Polar Surface Area: 27 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 153.5±5.0 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00075  (Modified Grain method)
    Subcooled liquid VP: 0.00267 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):  201.2
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  487.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.448E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -4.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7673
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.1644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1005
 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):  0.356 Pa (0.00267 mm Hg)
  Log Koa (Koawin est  ): 7.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-006 
       Octanol/air (Koa) model:  3.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000304 
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.00029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3616 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000489 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.6
      Log Koc:  2.278 

 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 = 1.292 (BCF = 19.6)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1196  hours   (49.85 days)
    Half-Life from Model Lake : 1.316E+004  hours   (548.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.28            6.21         1000       
   Water     22.1            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 970 hr

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