ChemSpider 2D Image | 1-Nitroso-3-piperidinecarboxylic acid | C6H10N2O3

1-Nitroso-3-piperidinecarboxylic acid

  • Molecular FormulaC6H10N2O3
  • Average mass158.155 Da
  • Monoisotopic mass158.069138 Da
  • ChemSpider ID111444

More details:

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

1-Nitroso-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-Nitroso-3-piperidinecarboxylic acid [ACD/IUPAC Name]
1-Nitrosopiperidine-3-carboxylic acid
3-Piperidinecarboxylic acid, 1-nitroso- [ACD/Index Name]
Acide 1-nitroso-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1329834-25-4 [RN]
3-Piperidinecarboxylicacid, 1-nitroso-
65445-62-7 [RN]
67874-91-3 [RN]
MFCD01701140
More...

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

BRN 0137253 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 390.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±6.0 kJ/mol
    Flash Point: 190.1±25.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 37.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): -1.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 61.5±7.0 dyne/cm
    Molar Volume: 107.9±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000598 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):  1.162e+005
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   4.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2205
   Biowin2 (Non-Linear Model)     :   0.1356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8291  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5823
 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):  0.0797 Pa (0.000598 mm Hg)
  Log Koa (Koawin est  ): 9.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  0.000603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.046 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9154 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.6
      Log Koc:  1.408 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.732E+009  hours   (7.219E+007 days)
    Half-Life from Model Lake :  1.89E+010  hours   (7.875E+008 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       9.94e-006       9.54         1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

    Click to predict properties on the Chemicalize site


    Advertisement