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ChemSpider 2D Image | CHP | C5H9NO3

CHP

  • Molecular FormulaC5H9NO3
  • Average mass131.130 Da
  • Monoisotopic mass131.058243 Da
  • ChemSpider ID389029
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(2S,4S)-(-)-4-Hydroxy-2-pyrrolidinecarboxylic acid
(4S)-4-Hydroxy-L-prolin [ACD/IUPAC Name]
(4S)-4-Hydroxy-L-prolin [German] [ACD/IUPAC Name]
(4S)-4-Hydroxy-L-proline [French] [ACD/IUPAC Name]
1,4-Cyclohexanediol [ACD/Index Name] [ACD/IUPAC Name]
210-542-1 [EINECS]
618-27-9 [RN]
81440
CHP
cis-4-Hydroxy-L-proline
More...

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

43V78B6A3B [DBID]
CCRIS 4693 [DBID]
CHEBI:28397 [DBID]
MFCD00064320 [DBID]
UNII:43V78B6A3B [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 355.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.5±6.0 kJ/mol
Flash Point: 168.6±27.9 °C
Index of Refraction: 1.540
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.84
ACD/LogD (pH 5.5): -3.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 94.0±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) =  -2.69
    Log Kow (Exper. database match) =  -3.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    MP  (exp database):  274 deg C
    Subcooled liquid VP: 7.8E-007 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):  3.947e+005
       log Kow used: -3.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.61e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5105e+005 mg/L
    Wat Sol (Exper. database match) =  361000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.164E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.17  (exp database)
  Log Kaw used:  -11.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0704
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4584  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2168  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7620
   Biowin6 (MITI Non-Linear Model):   0.6918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1718
 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):  0.000104 Pa (7.8E-007 mm Hg)
  Log Koa (Koawin est  ): 8.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  5.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.51 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  0.00461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6286 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -3.17 (expkow database)

 Volatilization from Water:
    Henry LC:  7.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.564E+009  hours   (3.985E+008 days)
    Half-Life from Model Lake : 1.043E+011  hours   (4.347E+009 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       8.24e-006       2.9          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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