ChemSpider 2D Image | (3R,4S)-3-{(1R)-1-Acetamido-2-[(1-methoxy-2-propanyl)amino]-2-oxoethyl}-4-[(diaminomethylene)amino]cyclopentanecarboxylic acid | C15H27N5O5

(3R,4S)-3-{(1R)-1-Acetamido-2-[(1-methoxy-2-propanyl)amino]-2-oxoethyl}-4-[(diaminomethylene)amino]cyclopentanecarboxylic acid

  • Molecular FormulaC15H27N5O5
  • Average mass357.405 Da
  • Monoisotopic mass357.201233 Da
  • ChemSpider ID4486225

  • defined stereocentres - 2 of 5 defined stereocentres

More details:

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

(3R,4S)-3-{(1R)-1-Acetamido-2-[(1-methoxy-2-propanyl)amino]-2-oxoethyl}-4-[(diaminomethylen)amino]cyclopentancarbonsäure [German] [ACD/IUPAC Name]
(3R,4S)-3-{(1R)-1-Acetamido-2-[(1-methoxy-2-propanyl)amino]-2-oxoethyl}-4-[(diaminomethylene)amino]cyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide (3R,4S)-3-{(1R)-1-acétamido-2-[(1-méthoxy-2-propanyl)amino]-2-oxoéthyl}-4-[(diaminométhylène)amino]cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 3-[(1R)-1-(acetylamino)-2-[(2-methoxy-1-methylethyl)amino]-2-oxoethyl]-4-[(diaminomethylene)amino]-, (3R,4S)- [ACD/Index Name]
(3S,4S)-3-[Acetylamino-(2-methoxy-1-methyl-ethylcarbamoyl)-methyl]-4-guanidino-cyclopentanecarboxylic acid

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: 1.619
Molar Refractivity: 86.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -3.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 246.3±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) =  -1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-014  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  1.377e+004
       log Kow used: -1.99 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.99  (KowWin est)
  Log Kaw used:  -23.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7230
   Biowin2 (Non-Linear Model)     :   0.6294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6568  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1188  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1108
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0362
 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):  5.29E-009 Pa (3.97E-011 mm Hg)
  Log Koa (Koawin est  ): 21.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  567 
       Octanol/air (Koa) model:  1.22E+009 
   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 = 109.2250 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.175 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    :  48.22
      Log Koc:  1.683 

 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: -1.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.201E+022  hours   (9.169E+020 days)
    Half-Life from Model Lake : 2.401E+023  hours   (1E+022 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       2.88e-014       2.35         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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