Found 3 results

Search term: ZPDICRPCOSQEDS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-[(Z)-Amino(hydrazono)methyl]-N-cyclopentyl-N-methyl-Nalpha-(2-naphthylsulfonyl)-L-phenylalaninamide | C26H31N5O3S

4-[(Z)-Amino(hydrazono)methyl]-N-cyclopentyl-N-methyl-Nα-(2-naphthylsulfonyl)-L-phenylalaninamide

  • Molecular FormulaC26H31N5O3S
  • Average mass493.621 Da
  • Monoisotopic mass493.214752 Da
  • ChemSpider ID8089279

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[(Z)-Amino(hydrazono)methyl]-N-cyclopentyl-N-methyl-Nα-(2-naphthylsulfonyl)-L-phenylalaninamid [German] [ACD/IUPAC Name]
4-[(Z)-Amino(hydrazono)methyl]-N-cyclopentyl-N-methyl-Nα-(2-naphthylsulfonyl)-L-phenylalaninamide [ACD/IUPAC Name]
4-[(Z)-Amino(hydrazono)méthyl]-N-cyclopentyl-N-méthyl-Nα-(2-naphtylsulfonyl)-L-phénylalaninamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 4-[(Z)-aminohydrazinylidenemethyl]-N-cyclopentyl-N-methyl-α-[(2-naphthalenylsulfonyl)amino]-, (αS)- [ACD/Index Name]
(2S)-3-[4-(N-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonamido)propanamide
(2S)-3-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
(S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonylamino)-propionamide
(S)-5-(4-Methylamino-phenyl)-2-(5,6,7,8-tetrahydro-naphthalene-2-sulfonylamino)-pent-4-ynoic acid cyclopentylamide
184770-78-3 [RN]
1N-cyclopentyl-1N-methyl-3-(4-Carbohydrazonamidephenyl)-2-(2-naphthylsulfonamido)-(2S)-propanamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 753.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 409.2±35.7 °C
Index of Refraction: 1.666
Molar Refractivity: 136.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 11.82
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 9.09
ACD/KOC (pH 7.4): 80.82
Polar Surface Area: 139 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 367.1±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-016  (Modified Grain method)
    Subcooled liquid VP: 3.19E-013 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):  3.594
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.771E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -18.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7774
   Biowin2 (Non-Linear Model)     :   0.3247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9793  (months      )
   Biowin4 (Primary Survey Model) :   3.2725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5540
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5893
 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):  4.25E-011 Pa (3.19E-013 mm Hg)
  Log Koa (Koawin est  ): 21.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+004 
       Octanol/air (Koa) model:  1.2E+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 =  78.5933 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 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    :  4.363E+006
      Log Koc:  6.640 

 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 = 1.410 (BCF = 25.71)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.713E+017  hours   (1.964E+016 days)
    Half-Life from Model Lake : 5.142E+018  hours   (2.142E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       9.38e-008       3.27         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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