ChemSpider 2D Image | (2S)-[(5S)-3-Chloro-4,5-dihydro-1,2-oxazol-5-yl][(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]acetic acid | C20H20ClN9O4

(2S)-[(5S)-3-Chloro-4,5-dihydro-1,2-oxazol-5-yl][(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]acetic acid

  • Molecular FormulaC20H20ClN9O4
  • Average mass485.884 Da
  • Monoisotopic mass485.132690 Da
  • ChemSpider ID115514
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-[(5S)-3-Chlor-4,5-dihydro-1,2-oxazol-5-yl][(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]essigsäure [German] [ACD/IUPAC Name]
(2S)-[(5S)-3-Chloro-4,5-dihydro-1,2-oxazol-5-yl][(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]acetic acid [ACD/IUPAC Name]
5-Isoxazoleacetic acid, 3-chloro-α-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-4,5-dihydro-, (αS,5S)- [ACD/Index Name]
Acide (2S)-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl][(4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)amino]acétique [French] [ACD/IUPAC Name]
(N-(4-Amino-4-deoxy-N(10)-methylpteroyl)amino)-3-chloro-4,5-dihydro-5-isoxazoleacetic acid
108743-20-0 [RN]
5-Isoxazoleacetic acid, 3-chloro-α-((4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)amino)-4,5-dihydro-, (S-(R*,R*))-
5-Isoxazoleacetic acid,3-chloro-a-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-4,5-dihydro-,[S-(R*,R*)]- (9CI)
Meapa-acivicin

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.796
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 78.5±7.0 dyne/cm
Molar Volume: 279.5±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  768.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-019  (Modified Grain method)
    Subcooled liquid VP: 2.37E-015 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):  144.6
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.035 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Anilines (amino-meta)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -26.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0149
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7379  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1323  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8574
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0006
 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):  3.16E-013 Pa (2.37E-015 mm Hg)
  Log Koa (Koawin est  ): 25.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+006 
       Octanol/air (Koa) model:  2.38E+013 
   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 = 315.3528 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.421 Min
   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    :  1621
      Log Koc:  3.210 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.085E+025  hours   (8.687E+023 days)
    Half-Life from Model Lake : 2.274E+026  hours   (9.477E+024 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       6.11e-013       0.814        1000       
   Water     53.7            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr




                    

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