ChemSpider 2D Image | cphpc | C16H24N2O6

cphpc

  • Molecular FormulaC16H24N2O6
  • Average mass340.372 Da
  • Monoisotopic mass340.163422 Da
  • ChemSpider ID111662
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,2'R)-1,1'-(1,6-Dioxo-1,6-hexandiyl)di(2-pyrrolidincarbonsäure) [German] [ACD/IUPAC Name]
(2R,2'R)-1,1'-(1,6-Dioxo-1,6-hexanediyl)di(2-pyrrolidinecarboxylic acid) [ACD/IUPAC Name]
(2R,2'R)-1,1'-(1,6-dioxohexane-1,6-diyl)dipyrrolidine-2-carboxylic acid (non-preferred name)
1,1'-(1,6-Dioxo-1,6-hexanediyl)bis-D-proline
224624-80-0 [RN]
Acide (2R,2'R)-1,1'-(1,6-dioxo-1,6-hexanediyl)di(2-pyrrolidinecarboxylique) [French] [ACD/IUPAC Name]
cphpc
CPOHPC acid
Ro 63-8695
(2R)-1-[6-[(2R)-2-carboxy-1-pyrrolidinyl]-1,6-dioxohexyl]-2-pyrrolidinecarboxylic acid
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 669.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 358.8±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -3.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 251.0±3.0 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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  330.7
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4815e+005 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 :   1.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -16.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1512
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0678  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5387  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6560
   Biowin6 (MITI Non-Linear Model):   0.4058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4633
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.29E-007 Pa (1.72E-009 mm Hg)
  Log Koa (Koawin est  ): 16.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.1 
       Octanol/air (Koa) model:  3.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7625 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  663.4
      Log Koc:  2.822 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.539E+014  hours   (2.308E+013 days)
    Half-Life from Model Lake : 6.043E+015  hours   (2.518E+014 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       3.67e-008       4.22         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form