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Search term: CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | (2S)-3-(7-Carbamimidoyl-2-naphthyl)-2-(4-{[(3S)-1-ethanimidoyl-3-pyrrolidinyl]oxy}phenyl)propanoic acid | C26H28N4O3

(2S)-3-(7-Carbamimidoyl-2-naphthyl)-2-(4-{[(3S)-1-ethanimidoyl-3-pyrrolidinyl]oxy}phenyl)propanoic acid

  • Molecular FormulaC26H28N4O3
  • Average mass444.526 Da
  • Monoisotopic mass444.216156 Da
  • ChemSpider ID18935479
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-3-(7-Carbamimidoyl-2-naphthyl)-2-(4-{[(3S)-1-ethanimidoyl-3-pyrrolidinyl]oxy}phenyl)propanoic acid [ACD/IUPAC Name]
(2S)-3-(7-Carbamimidoyl-2-naphthyl)-2-(4-{[(3S)-1-ethanimidoyl-3-pyrrolidinyl]oxy}phenyl)propansäure [German] [ACD/IUPAC Name]
2-Naphthalenepropanoic acid, 7-(aminoiminomethyl)-α-[4-[[(3S)-1-(1-iminoethyl)-3-pyrrolidinyl]oxy]phenyl]-, (αS)- [ACD/Index Name]
Acide (2S)-3-(7-carbamimidoyl-2-naphtyl)-2-(4-{[(3S)-1-ethanimidoyl-3-pyrrolidinyl]oxy}phényl)propanoïque [French] [ACD/IUPAC Name]
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxy}phenyl)propanoic acid
(S)-3-(7-carbamimidoyl-naphthalen-2-yl)-2-{4-[(S)-1-(1-imino-ethyl)-pyrrolidin-3-yloxy]-phenyl}-propionic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.6±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 124.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 338.0±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-015  (Modified Grain method)
    Subcooled liquid VP: 3.24E-012 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):  144.1
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39476 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -19.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8499
   Biowin2 (Non-Linear Model)     :   0.6774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1452
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3567
 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):  4.32E-010 Pa (3.24E-012 mm Hg)
  Log Koa (Koawin est  ): 20.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E+003 
       Octanol/air (Koa) model:  2.06E+008 
   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 = 203.6403 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  1.352E+006
      Log Koc:  6.131 

 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: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.632E+017  hours   (3.597E+016 days)
    Half-Life from Model Lake : 9.417E+018  hours   (3.924E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       8.61e-009       1.26         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr


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