ChemSpider 2D Image | 1-Nitroproline | C5H8N2O4

1-Nitroproline

  • Molecular FormulaC5H8N2O4
  • Average mass160.128 Da
  • Monoisotopic mass160.048401 Da
  • ChemSpider ID88828

More details:

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

1-Nitro-L-proline [ACD/IUPAC Name]
1-Nitroprolin [German] [ACD/IUPAC Name]
1-Nitroproline [ACD/IUPAC Name]
1-Nitroproline [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxylic acid, 1-nitro-, D-
Proline, 1-nitro- [ACD/Index Name]
1-NITROPYRROLIDINE-2-CARBOXYLIC ACID
2-Pyrrolidinecarboxylic acid, 1-nitro-, L-
64693-49-8 [RN]
6632-16-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0V8HA492HQ [DBID]
NSC113969 [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: 435.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±6.0 kJ/mol
Flash Point: 216.9±25.7 °C
Index of Refraction: 1.560
Molar Refractivity: 34.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.95
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 107.3±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000376  (Modified Grain method)
    Subcooled liquid VP: 0.00206 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):  4.261e+005
       log Kow used: -0.47 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -7.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7440
   Biowin2 (Non-Linear Model)     :   0.7987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2099  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4885
   Biowin6 (MITI Non-Linear Model):   0.4055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7023
 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):  0.275 Pa (0.00206 mm Hg)
  Log Koa (Koawin est  ): 7.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  5.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000394 
       Mackay model           :  0.000873 
       Octanol/air (Koa) model:  0.000442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1185 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+006  hours   (8.389E+004 days)
    Half-Life from Model Lake : 2.196E+007  hours   (9.151E+005 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       0.00861         12.2         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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