ChemSpider 2D Image | Benarthin | C17H25N5O7

Benarthin

  • Molecular FormulaC17H25N5O7
  • Average mass411.410 Da
  • Monoisotopic mass411.175385 Da
  • ChemSpider ID170867

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benarthin
L-Threonine, N5-(diaminomethylene)-N2-(2,3-dihydroxybenzoyl)-L-ornithyl- [ACD/Index Name]
N5-(Diaminomethylen)-N2-(2,3-dihydroxybenzoyl)-L-ornithyl-L-threonin [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-N2-(2,3-dihydroxybenzoyl)-L-ornithyl-L-threonine [ACD/IUPAC Name]
N5-(Diaminométhylène)-N2-(2,3-dihydroxybenzoyl)-L-ornithyl-L-thréonine [French] [ACD/IUPAC Name]
(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoic acid
143651-45-0 [RN]
L-N-(2,3-dihydroxybenzoyl)arginyl-L-threonine
L-Threonine, N-(N(sup 2)-(2,3-dihydroxybenzoyl)-L-arginyl)-
L-Threonine, N-(N2-(2,3-dihydroxybenzoyl)-L-arginyl)-
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 97.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 67.8±7.0 dyne/cm
Molar Volume: 265.4±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) =  -1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-021  (Modified Grain method)
    Subcooled liquid VP: 4.37E-018 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):  2.372e+004
       log Kow used: -1.98 (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
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.062E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.98  (KowWin est)
  Log Kaw used:  -30.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4350
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8189  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2594  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2335
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6041
 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):  5.83E-016 Pa (4.37E-018 mm Hg)
  Log Koa (Koawin est  ): 28.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E+009 
       Octanol/air (Koa) model:  5.77E+015 
   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 = 105.0915 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  110.7
      Log Koc:  2.044 

 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: -1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.09E+029  hours   (4.54E+027 days)
    Half-Life from Model Lake : 1.189E+030  hours   (4.952E+028 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       1.4e-013        2.44         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