ChemSpider 2D Image | MC-207,110 | C25H30N6O2

MC-207,110

  • Molecular FormulaC25H30N6O2
  • Average mass446.545 Da
  • Monoisotopic mass446.243011 Da
  • ChemSpider ID391544

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Argininamide, L-phenylalanyl-N-2-naphthalenyl- [ACD/Index Name]
L-Phenylalanyl-N-2-naphthyl-L-argininamid [German] [ACD/IUPAC Name]
L-Phenylalanyl-N-2-naphthyl-L-argininamide [ACD/IUPAC Name]
L-Phénylalanyl-N-2-naphtyl-L-argininamide [French] [ACD/IUPAC Name]
MC-207,110
(S)-2-((S)-2-Amino-3-phenyl-propanoylamino)-5-guanidino-pentanoic acid naphthalen-2-ylamide
(S)-2-((S)-2-Amino-3-phenyl-propionylamino)-5-guanidino-pentanoic acid naphthalen-2-ylamide
1N-(2-naphthyl)-5-amino(imino)methylamino-2-[1-amino-2-phenyl-(1S)-ethylcarboxamido]-(2S)-pentanamide
CHEMBL56252
Dipeptide amide analog
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS092566 [DBID]
AIDS-092566 [DBID]
C11602 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 126.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.69
Polar Surface Area: 146 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 348.1±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-017  (Modified Grain method)
    Subcooled liquid VP: 2.54E-014 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):  124.8
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18807 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.650E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -22.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2918
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0755  (months      )
   Biowin4 (Primary Survey Model) :   3.5940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2400
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4249
 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):  3.39E-012 Pa (2.54E-014 mm Hg)
  Log Koa (Koawin est  ): 23.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+005 
       Octanol/air (Koa) model:  5.14E+010 
   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 = 245.5591 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 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    :  9.298E+006
      Log Koc:  6.968 

 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 = 0.291 (BCF = 1.953)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.426E+020  hours   (2.261E+019 days)
    Half-Life from Model Lake :  5.92E+021  hours   (2.467E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.03e-009       1.05         1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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