ChemSpider 2D Image | MFCD00554096 | C15H23NO2

MFCD00554096

  • Molecular FormulaC15H23NO2
  • Average mass249.349 Da
  • Monoisotopic mass249.172882 Da
  • ChemSpider ID1367686

More details:

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

Benzamide, N-heptyl-4-methoxy- [ACD/Index Name]
MFCD00554096
N-Heptyl-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-Heptyl-4-methoxybenzamide [ACD/IUPAC Name]
N-Heptyl-4-méthoxybenzamide [French] [ACD/IUPAC Name]
120301-06-6 [RN]
AC1LWATX
AGN-PC-0K8LFE
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MolPort-001-495-429
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11634799 [DBID]
BAS 00625533 [DBID]
ZINC02058277 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 398.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.9±23.2 °C
    Index of Refraction: 1.500
    Molar Refractivity: 74.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 543.90
    ACD/KOC (pH 5.5): 3160.01
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 543.90
    ACD/KOC (pH 7.4): 3160.01
    Polar Surface Area: 38 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 252.8±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-007  (Modified Grain method)
    Subcooled liquid VP: 8.69E-006 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):  5.805
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.786E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0793
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8341  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6224
   Biowin6 (MITI Non-Linear Model):   0.6529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2564
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00116 Pa (8.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.065 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0855 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6109 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2097
      Log Koc:  3.322 

 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 = 2.558 (BCF = 361.6)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.889E+005  hours   (2.454E+004 days)
    Half-Life from Model Lake : 6.424E+006  hours   (2.677E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.028           6.83         1000       
   Water     15.7            360          1000       
   Soil      81              720          1000       
   Sediment  3.3             3.24e+003    0          
     Persistence Time: 783 hr

    Click to predict properties on the Chemicalize site


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