ChemSpider 2D Image | prolinal | C5H9NO

prolinal

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID69787

More details:






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

1-FORMYLPYRROLIDINE
1-Pyrrolidincarbaldehyd [German] [ACD/IUPAC Name]
1-Pyrrolidinecarbaldehyde [ACD/IUPAC Name]
1-Pyrrolidinecarbaldéhyde [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxaldehyde [ACD/Index Name]
223-175-7 [EINECS]
3760-54-1 [RN]
LO74GWE7WD
MFCD00003169
N-Formylpyrrolidine
More...

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

106540 [DBID]
166391_ALDRICH [DBID]
47728_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 42516 [DBID]
NSC42516 [DBID]
ZINC01675320 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-46216]
    • Safety:

      20/21/22 Novochemy [NC-46216]
      20/21/36/37/39 Novochemy [NC-46216]
      GHS07; GHS09 Novochemy [NC-46216]
      H332; H403 Novochemy [NC-46216]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-46216]
      R52/2411 Novochemy [NC-46216]
      Warning Novochemy [NC-46216]
  • Gas Chromatography
    • Retention Index (Kovats):

      901 (estimated with error: 89) NIST Spectra mainlib_135164
    • Retention Index (Normal Alkane):

      1691 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 180 C; CAS no: 3760541; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tressl, R.; Rewicki, D.; Helak, B.; Kamperschroer, H., Formation of pyrrolidines and piperidines on heating L-proline with reducing sugars, J. Agric. Food Chem., 33, 1985, 924-928.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 204.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 95.0±0.0 °C
Index of Refraction: 1.577
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.41
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.41
Polar Surface Area: 20 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 86.4±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) =  -0.06
    Log Kow (Exper. database match) =  -0.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  92-94 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.207e+005
       log Kow used: -0.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8221e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.565E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (exp database)
  Log Kaw used:  -5.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9105
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9259  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6228
   Biowin6 (MITI Non-Linear Model):   0.8169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2118
 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):  156 Pa (1.17 mm Hg)
  Log Koa (Koawin est  ): 5.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-008 
       Octanol/air (Koa) model:  5.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-007 
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  4.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4843 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.998
      Log Koc:  1.000 

 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: -0.32 (expkow database)

 Volatilization from Water:
    Henry LC:  5.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+004  hours   (423.2 days)
    Half-Life from Model Lake : 1.109E+005  hours   (4620 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.613           8.42         1000       
   Water     43.7            360          1000       
   Soil      55.6            720          1000       
   Sediment  0.0803          3.24e+003    0          
     Persistence Time: 420 hr




                    

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