ChemSpider 2D Image | D-PANTOTHENIC ACID | C9H17NO5

D-PANTOTHENIC ACID

  • Molecular FormulaC9H17NO5
  • Average mass219.235 Da
  • Monoisotopic mass219.110672 Da
  • ChemSpider ID6361
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(D)-(+)-Pantothenic acid
D-PANTOTHENIC ACID [Wiki]
(+)-Pantothenic acid
(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-b-alanine
(R)-Pantothenic acid
201-229-0 [EINECS]
79-83-4 [RN]
chick antidermatitis factor
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine
D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-β-alanine
More...

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

bmse000287 [DBID]
BRN 1727064 [DBID]
C00864 [DBID]
CHEBI:18701 [DBID]
HSDB 1020 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 490.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 250.3±31.5 °C
Index of Refraction: 1.510
Molar Refractivity: 51.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.35
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): -4.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 172.3±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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-009  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.721e+005
       log Kow used: -1.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -12.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0595
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1329  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2279  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8560
   Biowin6 (MITI Non-Linear Model):   0.8643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1393
 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):  6.85E-007 Pa (5.14E-009 mm Hg)
  Log Koa (Koawin est  ): 11.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38 
       Octanol/air (Koa) model:  0.0285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4910 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+011  hours   (8.4E+009 days)
    Half-Life from Model Lake : 2.199E+012  hours   (9.164E+010 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       5.78e-007       11.4         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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