ChemSpider 2D Image | NPYR | C4H8N2O

NPYR

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

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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]
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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]

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

    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
    
    
    
    
                        

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