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ChemSpider 2D Image | N-[4-(Aminomethyl)phenyl]-6-carbamimidoyl-2-naphthamide | C19H18N4O

N-[4-(Aminomethyl)phenyl]-6-carbamimidoyl-2-naphthamide

  • Molecular FormulaC19H18N4O
  • Average mass318.372 Da
  • Monoisotopic mass318.148071 Da
  • ChemSpider ID394746

More details:






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

2-Naphthalenecarboxamide, 6-[(Z)-aminoiminomethyl]-N-[4-(aminomethyl)phenyl]- [ACD/Index Name]
6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
N-[4-(Aminométhyl)phényl]-6-carbamimidoyl-2-naphtamide [French] [ACD/IUPAC Name]
N-[4-(Aminomethyl)phenyl]-6-carbamimidoyl-2-naphthamid [German] [ACD/IUPAC Name]
N-[4-(Aminomethyl)phenyl]-6-carbamimidoyl-2-naphthamide [ACD/IUPAC Name]
N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide
6-[(Z)-Amino(Imino)methyl]-N-[4-(Aminomethyl)phenyl]-2-Naphthamide
6-Carbamimidoyl-naphthalene-2-carboxylic acid (4-aminomethyl-phenyl)-amide
CHEMBL324168
R-BICALUTAMIDE

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: 1.675
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 245.2±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 4.72E-010 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):  332.6
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -17.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9600
   Biowin2 (Non-Linear Model)     :   0.9080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0486
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5161
 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):  6.29E-008 Pa (4.72E-010 mm Hg)
  Log Koa (Koawin est  ): 19.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.7 
       Octanol/air (Koa) model:  6.68E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5807 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 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    :  3.517E+004
      Log Koc:  4.546 

 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 = 0.616 (BCF = 4.128)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.266E+016  hours   (9.442E+014 days)
    Half-Life from Model Lake : 2.472E+017  hours   (1.03E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.52e-009       2.93         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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