ChemSpider 2D Image | 7-[(2R)-3-({[(2S)-2-Amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]heptanoic acid | C13H26NO10P

7-[(2R)-3-({[(2S)-2-Amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]heptanoic acid

  • Molecular FormulaC13H26NO10P
  • Average mass387.320 Da
  • Monoisotopic mass387.129425 Da
  • ChemSpider ID112379

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

7-[(2R)-3-({[(2S)-2-Amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]heptanoic acid [ACD/IUPAC Name]
7-[(2R)-3-({[(2S)-2-Amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]heptansäure [German] [ACD/IUPAC Name]
Acide 7-[(2R)-3-({[(2S)-2-amino-2-carboxyéthoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]heptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 7-[(2R)-3-[[[(2S)-2-amino-2-carboxyethoxy]hydroxyphosphinyl]oxy]-2-hydroxypropoxy]- [ACD/Index Name]
139239-73-9 [RN]
1-Chgps
1-O-(6-Carboxylhexyl)glycero-3-phosphoserine
7-[(2R)-3-{[(2S)-2-AMINO-2-CARBOXYETHOXY(HYDROXY)PHOSPHORYL]OXY}-2-HYDROXYPROPOXY]HEPTANOIC ACID
L-Serine, 3-((6-carboxyhexyl)oxy)-2-hydroxypropyl hydrogen phosphate (ester), (R)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 350.2±34.3 °C
Index of Refraction: 1.523
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -5.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 275.1±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) =  -3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  4.336e+004
       log Kow used: -3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.68  (KowWin est)
  Log Kaw used:  -25.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.0827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2482  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4615
   Biowin6 (MITI Non-Linear Model):   0.1083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1646
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 22.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  3.44E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4752 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.298E+005
      Log Koc:  5.113 

 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: -3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.157E+024  hours   (1.315E+023 days)
    Half-Life from Model Lake : 3.444E+025  hours   (1.435E+024 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       6.91e-017       2.15         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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