ChemSpider 2D Image | Hopantenic acid | C10H19NO5

Hopantenic acid

  • Molecular FormulaC10H19NO5
  • Average mass233.262 Da
  • Monoisotopic mass233.126328 Da
  • ChemSpider ID2432

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

4-[(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)amino]butanoic acid
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid [ACD/IUPAC Name]
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butansäure [German] [ACD/IUPAC Name]
Acide 4-[(2,4-dihydroxy-3,3-diméthylbutanoyl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]- [ACD/Index Name]
Hopantenic acid [INN]
1977-33-9 [RN]
1990-07-4 [RN]
4-((2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)amino)butanoic acid
4-(2,4-Dihydroxy-3,3-dimethylbutanamido)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H473MVB16U [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 556.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 290.1±30.1 °C
Index of Refraction: 1.508
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 189.6±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) =  -1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  3.113e+005
       log Kow used: -1.20 (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 :   5.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.210E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.20  (KowWin est)
  Log Kaw used:  -12.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0529
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1019  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8637
   Biowin6 (MITI Non-Linear Model):   0.8672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1652
 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):  2.99E-007 Pa (2.24E-009 mm Hg)
  Log Koa (Koawin est  ): 11.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  0.0665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9040 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.369 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    :  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: -1.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.569E+011  hours   (6.537E+009 days)
    Half-Life from Model Lake : 1.711E+012  hours   (7.131E+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       6.73e-005       10.7         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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