ChemSpider 2D Image | W54011 | C30H36N2O2

W54011

  • Molecular FormulaC30H36N2O2
  • Average mass456.619 Da
  • Monoisotopic mass456.277679 Da
  • ChemSpider ID4470650

More details:

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

1-Naphthalenecarboxamide, N-[[4-(dimethylamino)phenyl]methyl]-1,2,3,4-tetrahydro-7-methoxy-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
405098-33-1 [RN]
N-((4-dimethylaminophenyl)methyl)-N-(4-isopropylphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-carboxamide
N-[4-(Diméthylamino)benzyl]-N-(4-isopropylphényl)-7-méthoxy-1,2,3,4-tétrahydro-1-naphtalènecarboxamide [French] [ACD/IUPAC Name]
N-[4-(Dimethylamino)benzyl]-N-(4-isopropylphenyl)-7-methoxy-1,2,3,4-tetrahydro-1-naphthalenecarboxamide [ACD/IUPAC Name]
N-[4-(Dimethylamino)benzyl]-N-(4-isopropylphenyl)-7-methoxy-1,2,3,4-tetrahydro-1-naphthalincarboxamid [German] [ACD/IUPAC Name]
N-{[4-(dimethylamino)phenyl]methyl}-7-methoxy-N-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
N-{[4-(dimethylamino)phenyl]methyl}-N-(4-isopropylphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxamide
W54011
405097-49-6 [RN]
More...

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

W-54011 [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: 619.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.2±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 141.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 42808.25
ACD/KOC (pH 5.5): 69082.09
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49220.70
ACD/KOC (pH 7.4): 79430.23
Polar Surface Area: 33 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 406.2±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-012  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  0.0006476
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.7256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5984  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4083
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6081
 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):  6.24E-008 Pa (4.68E-010 mm Hg)
  Log Koa (Koawin est  ): 17.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.1 
       Octanol/air (Koa) model:  1.17E+005 
   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 = 218.2951 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  5.275E+006
      Log Koc:  6.722 

 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 = 4.261 (BCF = 1.826e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.699E+008  hours   (4.041E+007 days)
    Half-Life from Model Lake : 1.058E+010  hours   (4.408E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00211         1.18         1000       
   Water     0.685           4.32e+003    1000       
   Soil      47.6            8.64e+003    1000       
   Sediment  51.7            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

Click to predict properties on the Chemicalize site


Advertisement