ChemSpider 2D Image | 1-Nitroso-L-prolyl-(4R)-4-hydroxy-L-proline | C10H15N3O5

1-Nitroso-L-prolyl-(4R)-4-hydroxy-L-proline

  • Molecular FormulaC10H15N3O5
  • Average mass257.243 Da
  • Monoisotopic mass257.101166 Da
  • ChemSpider ID114210

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Nitroso-L-prolyl-(4R)-4-hydroxy-L-prolin [German] [ACD/IUPAC Name]
1-Nitroso-L-prolyl-(4R)-4-hydroxy-L-proline [ACD/IUPAC Name]
1-Nitroso-L-prolyl-(4R)-4-hydroxy-L-proline [French] [ACD/IUPAC Name]
L-Proline, 1-nitroso-L-prolyl-4-hydroxy-, (4R)- [ACD/Index Name]
(2S,4R)-4-HYDROXY-1-[(2S)-1-NITROSOPYRROLIDINE-2-CARBONYL]PYRROLIDINE-2-CARBOXYLIC ACID
88476-96-4 [RN]
L-Proline, 4-hydroxy-1-(1-nitroso-L-prolyl)-, trans-
N-nitroso-prolyl-4-hydroxyproline
NO-pro-hyp

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

Density: 1.7±0.1 g/cm3
Boiling Point: 619.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.3±6.0 kJ/mol
Flash Point: 328.5±31.5 °C
Index of Refraction: 1.716
Molar Refractivity: 58.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.67
ACD/LogD (pH 5.5): -3.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 80.4±7.0 dyne/cm
Molar Volume: 149.3±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) =  -1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  2.595e+004
       log Kow used: -1.63 (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 :   9.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.63  (KowWin est)
  Log Kaw used:  -17.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5422
   Biowin2 (Non-Linear Model)     :   0.6340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7159  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3472
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1060
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  1.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1109 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -1.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.534E+015  hours   (3.972E+014 days)
    Half-Life from Model Lake :  1.04E+017  hours   (4.333E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.6e-009        4.93         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement