ChemSpider 2D Image | N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide | C23H25N5O2

N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide

  • Molecular FormulaC23H25N5O2
  • Average mass403.477 Da
  • Monoisotopic mass403.200836 Da
  • ChemSpider ID8997

More details:






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

213-015-4 [EINECS]
913-04-2 [RN]
Benzamide, N-(4-((aminoiminomethyl)amino)-1-((2-naphthalenylamino)carbonyl)butyl)-, (±)-
Benzamide, N-[4-[(diaminomethylene)amino]-1-[(2-naphthalenylamino)carbonyl]butyl]- [ACD/Index Name]
N-[4-[(Aminoiminomethyl)amino]-1-[(2-naphthalenylamino)carbonyl]butyl]benzamide
N-{5-[(Diaminomethylen)amino]-1-(2-naphthylamino)-1-oxo-2-pentanyl}benzamid [German] [ACD/IUPAC Name]
N-{5-[(Diaminomethylene)amino]-1-(2-naphthylamino)-1-oxo-2-pentanyl}benzamide [ACD/IUPAC Name]
N-{5-[(Diaminométhylène)amino]-1-(2-naphtylamino)-1-oxo-2-pentanyl}benzamide [French] [ACD/IUPAC Name]
N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide
5-[(DIAMINOMETHYLIDENE)AMINO]-N-(NAPHTHALEN-2-YL)-2-(PHENYLFORMAMIDO)PENTANAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_003067 [DBID]
NSC83266 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of <element>N</element>-(2-naphthyl)carboxamides that is 5-carbamimidamido-<element>N</element>-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. ChEBI CHEBI:91069
      A member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been ; replaced by a benzamido group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91069

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 115.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.49
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.49
Polar Surface Area: 123 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 319.3±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-016  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  43.98
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  600.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.010E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -19.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1038
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2211  (months      )
   Biowin4 (Primary Survey Model) :   3.6814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0388
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3145
 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):  6.17E-011 Pa (4.63E-013 mm Hg)
  Log Koa (Koawin est  ): 21.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+004 
       Octanol/air (Koa) model:  3.95E+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 = 201.2051 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 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    :  9.176E+005
      Log Koc:  5.963 

 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 = 0.942 (BCF = 8.75)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.737E+017  hours   (2.39E+016 days)
    Half-Life from Model Lake : 6.258E+018  hours   (2.608E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       5.95e-008       1.28         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr




                    

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