ChemSpider 2D Image | Norophthalmic acid | C10H17N3O6

Norophthalmic acid

  • Molecular FormulaC10H17N3O6
  • Average mass275.259 Da
  • Monoisotopic mass275.111725 Da
  • ChemSpider ID4590046

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Norophthalmic acid
16305-88-7 [RN]
Glycine, L-γ-glutamyl-L-alanyl- [ACD/Index Name]
L-γ-Glutamyl-L-alanylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-L-alanylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-L-alanylglycine [French] [ACD/IUPAC Name]
(2S)-2-amino-4-[[(1S)-1-(carboxymethylcarbamoyl)ethyl]carbamoyl]butanoic acid
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid
1116-21-8 [RN]
More...

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

EPA Pesticide Chemical Code 079011 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 722.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 114.9±6.0 kJ/mol
Flash Point: 390.7±32.9 °C
Index of Refraction: 1.537
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -5.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 199.2±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) =  -5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-014  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  2.645e+005
       log Kow used: -5.35 (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 :   1.37E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.807E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.35  (KowWin est)
  Log Kaw used:  -19.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3360
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2361  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6759  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5894
   Biowin6 (MITI Non-Linear Model):   0.3645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0821
 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):  8.29E-009 Pa (6.22E-011 mm Hg)
  Log Koa (Koawin est  ): 13.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  362 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3937 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.993 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    :  33.25
      Log Koc:  1.522 

 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: -5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.09E+017  hours   (2.954E+016 days)
    Half-Life from Model Lake : 7.735E+018  hours   (3.223E+017 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       1.21e-009       3.99         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement