ChemSpider 2D Image | CGS 35066 | C16H16NO6P

CGS 35066

  • Molecular FormulaC16H16NO6P
  • Average mass349.275 Da
  • Monoisotopic mass349.071533 Da
  • ChemSpider ID8038863

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

261619-50-5 [RN]
3-Dibenzo[b,d]furan-3-yl-N-(phosphonomethyl)-L-alanin [German] [ACD/IUPAC Name]
3-Dibenzo[b,d]furan-3-yl-N-(phosphonomethyl)-L-alanine [ACD/IUPAC Name]
3-Dibenzo[b,d]furan-3-yl-N-(phosphonométhyl)-L-alanine [French] [ACD/IUPAC Name]
3-Dibenzofuranpropanoic acid, α-[(phosphonomethyl)amino]-, (αS)- [ACD/Index Name]
CGS 35066
(2S)-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl}-2-[(phosphonomethyl)amino]propanoic acid
(2S)-3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid
[261619-50-5] [RN]
3-Dibenzofuran-3-yl-2-(phosphonomethyl-amino)-propionic acid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Endothelin-converting enzyme (ECE) inhibitor Tocris Bioscience 2512
      Enzymes Tocris Bioscience 2512
      Other Proteases Tocris Bioscience 2512
      Potent endothelin-converting enzyme (ECE) inhibitor that displays > 100-fold selectivity over neutral endopeptidase 24.11 (IC50 values are 22 and 2300 nM respectively). Blocks the hypertensive effects induced by big ET-1 in vitro and reduces the magnitude of cerebral vasospasm following subarachnoid hemorrhage (SAH). Tocris Bioscience 2512
      Potent endothelin-converting enzyme (ECE) inhibitor that displays > 100-fold selectivity over neutral endopeptidase 24.11 (IC50 values are 22 and 2300 nM respectively). Blocks the hypertensive effects induced by big ET-1 in vitro and reduces the magnitude of cerebral vasospasm following subarachnoid hemorrhage (SAH). Tocris Bioscience 2512
      Proteases Tocris Bioscience 2512

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

Density: 1.5±0.1 g/cm3
Boiling Point: 638.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.2±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 229.3±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) =  -0.63

 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):  14.13
       log Kow used: -0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  960.06 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 :   4.16E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.342E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -19.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8625
   Biowin2 (Non-Linear Model)     :   0.5936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1120
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2705
 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  ): 19.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  3.38E+006 
   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 = 105.1879 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 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    :  59.06
      Log Koc:  1.771 

 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: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.63E+018  hours   (1.096E+017 days)
    Half-Life from Model Lake : 2.869E+019  hours   (1.196E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.68e-011       2.44         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

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