ChemSpider 2D Image | NPYR | C4H8N2O

NPYR

  • Molecular FormulaC4H8N2O
  • Average mass100.119 Da
  • Monoisotopic mass100.063660 Da
  • ChemSpider ID13002

More details:



Featured data source



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

1-Nitrosopyrrolidin [German] [ACD/IUPAC Name]
1-Nitrosopyrrolidine [ACD/IUPAC Name]
1-Nitrosopyrrolidine [French] [ACD/IUPAC Name]
213-218-8 [EINECS]
930-55-2 [RN]
MFCD00003166
N-Nitrosopyrrolidin [German]
N-nitrosopyrrolidine
NPYR
Pyrrolidine, 1-nitroso- [ACD/Index Name]
More...

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

158240_ALDRICH [DBID]
AI3-62030 [DBID]
BRN 0107615 [DBID]
CCRIS 478 [DBID]
HSDB 5116 [DBID]
NSC 18797 [DBID]
NSC18797 [DBID]
RCRA waste no. U180 [DBID]
RCRA waste number U180 [DBID]
ZINC04528554 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1047 (estimated with error: 83) NIST Spectra mainlib_238186, replib_1121, replib_25542, replib_19852, replib_53400
    • Retention Index (Lee):

      175.18 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 930552; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      176.52 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 930552; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      952 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 930552; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      1753.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 10 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 185 C; Start time: 5 min; CAS no: 930552; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Pensabene, J.W.; Fiddler, W.; Dooley, C.J.; Doerr, R.C.; Wasserman, A.E., Spectral and gas chromatographic characteristics of some N-Nitrosamines, J. Agric. Food Chem., 20(2), 1972, 274-277.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 214.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 83.3±0.0 °C
Index of Refraction: 1.565
Molar Refractivity: 26.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.10
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.10
Polar Surface Area: 33 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 80.7±7.0 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) =  0.23
    Log Kow (Exper. database match) =  -0.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.264  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  214 deg C
    VP  (exp database):  6.00E-02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.698e+005
       log Kow used: -0.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6965e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-006  atm-m3/mole
   Group Method:   1.99E-007  atm-m3/mole
   Exper Database: 4.89E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (exp database)
  Log Kaw used:  -5.699  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1754
   Biowin2 (Non-Linear Model)     :   0.1582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  8 Pa (0.06 mm Hg)
  Log Koa (Koawin est  ): 5.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-007 
       Octanol/air (Koa) model:  7.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  6.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4843 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.5
      Log Koc:  2.200 

 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: -0.19 (expkow database)

 Volatilization from Water:
    Henry LC:  4.89E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.198E+004  hours   (499.2 days)
    Half-Life from Model Lake : 1.308E+005  hours   (5450 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       0.453           16.6         1000       
   Water     49.1            900          1000       
   Soil      50.4            1.8e+003     1000       
   Sediment  0.0947          8.1e+003     0          
     Persistence Time: 771 hr




                    

Click to predict properties on the Chemicalize site






Advertisement