ChemSpider 2D Image | (3R,4S,5R)-5-[(Carboxymethyl)(phosphonomethyl)amino]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid | C10H17NO12P2

(3R,4S,5R)-5-[(Carboxymethyl)(phosphonomethyl)amino]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC10H17NO12P2
  • Average mass405.189 Da
  • Monoisotopic mass405.022583 Da
  • ChemSpider ID117274

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4S,5R)-5-[(Carboxymethyl)(phosphonomethyl)amino]-4-hydroxy-3-(phosphonooxy)-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3R,4S,5R)-5-[(Carboxymethyl)(phosphonomethyl)amino]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 5-[(carboxymethyl)(phosphonomethyl)amino]-4-hydroxy-3-(phosphonooxy)-, (3R,4S,5R)- [ACD/Index Name]
Acide (3R,4S,5R)-5-[(carboxyméthyl)(phosphonométhyl)amino]-4-hydroxy-3-(phosphonooxy)-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
149453-95-2 [RN]
1-Cyclohexene-1-carboxylic acid, 5-((carboxymethyl)(phosphonomethyl)amino)-4-hydroxy-3-(phosphonooxy)-, (3R-(3α,4α,5β))-
5-((Carboxymethyl)(phosphonomethyl)amino)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid (3R-(3α,4α,5β))-
CPASP
N-(Carboxymethyl)-N-(phosphonomethyl)-5-aminoshikimate-3-phosphate
N-(CARBOXYMETHYL)-N-(PHOSPHONOMETHYL)-5-AMINOSHIKIMATE-3-PHOSPHONATE

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

Density: 1.9±0.1 g/cm3
Boiling Point: 860.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.2±6.0 kJ/mol
Flash Point: 474.4±37.1 °C
Index of Refraction: 1.641
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -3.18
ACD/LogD (pH 5.5): -9.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 120.3±5.0 dyne/cm
Molar Volume: 210.6±5.0 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) =  -5.64

 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):  6.63E-014  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  1e+006
       log Kow used: -5.64 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-039  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.535E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.64  (KowWin est)
  Log Kaw used:  -36.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6535
   Biowin2 (Non-Linear Model)     :   0.0715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8757  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1074
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2443
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 30.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.7E+018 
   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 = 200.9901 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  7.534E+004
      Log Koc:  4.877 

 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: -5.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-039 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+035  hours   (6.062E+033 days)
    Half-Life from Model Lake : 1.587E+036  hours   (6.614E+034 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       4.51e-027       0.951        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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