ChemSpider 2D Image | N-Trimethylsilyl-2-pyrrolidinone | C7H15NOSi

N-Trimethylsilyl-2-pyrrolidinone

  • Molecular FormulaC7H15NOSi
  • Average mass157.286 Da
  • Monoisotopic mass157.092285 Da
  • ChemSpider ID76190

More details:

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

1-(Trimethylsilyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(Trimethylsilyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(Triméthylsilyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(Trimethylsilyl)pyrrolidin-2-one
14468-90-7 [RN]
238-461-7 [EINECS]
2-Pyrrolidinone, 1-(trimethylsilyl)- [ACD/Index Name]
MFCD00051572 [MDL number]
N-Trimethylsilyl-2-pyrrolidinone
1-trimethylsilanyl-pyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

461075_ALDRICH [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: 176.2±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 60.3±18.7 °C
Index of Refraction: 1.459
Molar Refractivity: 45.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.71
ACD/KOC (pH 5.5): 375.23
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.71
ACD/KOC (pH 7.4): 375.23
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 25.8±5.0 dyne/cm
Molar Volume: 165.2±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0312  (Modified Grain method)
    Subcooled liquid VP: 0.0459 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):  5586
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  670.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -5.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.6846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8516  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3046
   Biowin6 (MITI Non-Linear Model):   0.2232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2373
 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):  6.12 Pa (0.0459 mm Hg)
  Log Koa (Koawin est  ): 6.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-007 
       Octanol/air (Koa) model:  1.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-005 
       Mackay model           :  3.92E-005 
       Octanol/air (Koa) model:  0.00013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8822 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.8
      Log Koc:  2.089 

 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 = 0.292 (BCF = 1.96)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+004  hours   (424.4 days)
    Half-Life from Model Lake : 1.112E+005  hours   (4634 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.725           11.7         1000       
   Water     36.6            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0793          3.24e+003    0          
     Persistence Time: 460 hr

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