ChemSpider 2D Image | lamifiban | C24H28N4O6

lamifiban

  • Molecular FormulaC24H28N4O6
  • Average mass468.502 Da
  • Monoisotopic mass468.200897 Da
  • ChemSpider ID2302049

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

((1-(N-(p-Amidinobenzoyl)-L-tyrosyl)-4-piperidyl)oxy)acetic acid
({1-[N-(4-Carbamimidoylbenzoyl)-L-tyrosyl]-4-piperidinyl}oxy)acetic acid [ACD/IUPAC Name]
({1-[N-(4-Carbamimidoylbenzoyl)-L-tyrosyl]-4-piperidinyl}oxy)essigsäure [German] [ACD/IUPAC Name]
({1-[N-(4-Carbamimidoylbenzoyl)-L-tyrosyl]piperidin-4-yl}oxy)acetic acid
(S)-[[1-[2-[[4-(Aminoiminomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-4-piperidinyl]oxy]acetic Acid
[[1-[N-(p-Amidinobenzoyl)-L-tyrosyl]-4-piperidinyl]oxy]acetic Acid
144412-49-7 [RN]
9XOE28082S
Acetic acid, 2-[[1-[(2S)-2-[[4-[(Z)-aminoiminomethyl]benzoyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-4-piperidinyl]oxy]- [ACD/Index Name]
Acide ({1-[N-(4-carbamimidoylbenzoyl)-L-tyrosyl]-4-pipéridinyl}oxy)acétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7307 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 122.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 334.9±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-019  (Modified Grain method)
    Subcooled liquid VP: 4.55E-016 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):  186.6
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1134e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.013E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -24.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8406
   Biowin2 (Non-Linear Model)     :   0.6077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9296  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0814
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7551
 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):  6.07E-014 Pa (4.55E-016 mm Hg)
  Log Koa (Koawin est  ): 25.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E+007 
       Octanol/air (Koa) model:  2.54E+012 
   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 = 132.0825 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 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    :  5321
      Log Koc:  3.726 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.659E+023  hours   (1.941E+022 days)
    Half-Life from Model Lake : 5.083E+024  hours   (2.118E+023 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       1.98e-010       1.94         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

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