ChemSpider 2D Image | MFCD00227328 | C23H25NO

MFCD00227328

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID526111

More details:

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

4-Hexyl-N-(2-naphthyl)benzamid [German] [ACD/IUPAC Name]
4-Hexyl-N-(2-naphthyl)benzamide [ACD/IUPAC Name]
4-hexyl-N-(2-naphthyl)benzamide|4-HEXYL-N-NAPHTHALEN-2-YL-BENZAMIDE
4-Hexyl-N-(2-naphtyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-hexyl-N-2-naphthalenyl- [ACD/Index Name]
MFCD00227328
(4-hexylphenyl)-N-(2-naphthyl)carboxamide
4-hexyl-N-(naphthalen-2-yl)benzamide
4-Hexyl-N-naphthalen-2-yl-benzamide

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

BAS 00095862 [DBID]
ZINC02023217 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 439.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 272.8±7.8 °C
Index of Refraction: 1.627
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 108403.72
ACD/KOC (pH 5.5): 139850.25
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 108403.72
ACD/KOC (pH 7.4): 139850.25
Polar Surface Area: 29 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 301.3±3.0 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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-011  (Modified Grain method)
    Subcooled liquid VP: 9.04E-009 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):  0.01069
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00070676 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -7.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9630
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0854
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1967
 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):  1.21E-006 Pa (9.04E-009 mm Hg)
  Log Koa (Koawin est  ): 14.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  83.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6686 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.737E+005
      Log Koc:  5.941 

 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 = 4.597 (BCF = 3.95e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+006  hours   (8.179E+004 days)
    Half-Life from Model Lake : 2.142E+007  hours   (8.923E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0227          1.73         1000       
   Water     2.17            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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