ChemSpider 2D Image | N-({1-Carboxy-4-[(diaminomethylene)amino]butyl}carbamoyl)-L-phenylalanine | C16H23N5O5

N-({1-Carboxy-4-[(diaminomethylene)amino]butyl}carbamoyl)-L-phenylalanine

  • Molecular FormulaC16H23N5O5
  • Average mass365.384 Da
  • Monoisotopic mass365.169922 Da
  • ChemSpider ID165903

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

L-Phenylalanine, N-[[[1-carboxy-4-[(diaminomethylene)amino]butyl]amino]carbonyl]- [ACD/Index Name]
N-({1-Carboxy-4-[(diaminomethylen)amino]butyl}carbamoyl)-L-phenylalanin [German] [ACD/IUPAC Name]
N-({1-Carboxy-4-[(diaminomethylene)amino]butyl}carbamoyl)-L-phenylalanine [ACD/IUPAC Name]
N-({1-Carboxy-4-[(diaminométhylène)amino]butyl}carbamoyl)-L-phénylalanine [French] [ACD/IUPAC Name]
(S)-(1-carboxy-2-phenylethyl)carbamoyl-L-arginine
(S)-N-(((4-((Aminoiminomethyl)amino)-1-carboxybutyl)amino)carbonyl)-L-phenylalanine
40908-20-1 [RN]
KF 77AG6
KF77 AG6

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: 1.630
Molar Refractivity: 91.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -3.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 255.7±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-013  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  401.8
       log Kow used: -0.25 (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
       Neutral Organics-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -24.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9017
   Biowin2 (Non-Linear Model)     :   0.8150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0681  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0281  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0197
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5751
 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):  8.92E-009 Pa (6.69E-011 mm Hg)
  Log Koa (Koawin est  ): 24.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  336 
       Octanol/air (Koa) model:  4.99E+011 
   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 =  69.6839 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.842 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    :  9734
      Log Koc:  3.988 

 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: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+023  hours   (6.888E+021 days)
    Half-Life from Model Lake : 1.803E+024  hours   (7.514E+022 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       3.76e-015       3.68         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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