ChemSpider 2D Image | N-Ethyl-2-methyl-5-(1,6,6,9-tetramethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)pentanamide | C25H37NO2

N-Ethyl-2-methyl-5-(1,6,6,9-tetramethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)pentanamide

  • Molecular FormulaC25H37NO2
  • Average mass383.567 Da
  • Monoisotopic mass383.282440 Da
  • ChemSpider ID113062

More details:

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

6H-Dibenzo[b,d]pyran-3-pentanamide, N-ethyl-6a,7,10,10a-tetrahydro-α,1,6,6,9-pentamethyl- [ACD/Index Name]
N-Ethyl-2-methyl-5-(1,6,6,9-tetramethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)pentanamid [German] [ACD/IUPAC Name]
N-Ethyl-2-methyl-5-(1,6,6,9-tetramethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)pentanamide [ACD/IUPAC Name]
N-Éthyl-2-méthyl-5-(1,6,6,9-tétraméthyl-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-3-yl)pentanamide [French] [ACD/IUPAC Name]
6H-Dibenzo(b,d)pyran-3-pentanamide, N-ethyl-6a,7,10,10a-tetrahydro-α,1,6,6,9-pentamethyl-
99760-99-3 [RN]
Emthc-oic amide
N-Ethyl-17-methyl-δ(8)-tetrahydrocannabinol-18-oic amide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 535.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.8±30.1 °C
Index of Refraction: 1.517
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67356.89
ACD/KOC (pH 5.5): 99480.16
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67356.96
ACD/KOC (pH 7.4): 99480.27
Polar Surface Area: 38 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 383.4±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-008 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):  0.00148
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.354E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8871
   Biowin2 (Non-Linear Model)     :   0.9248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8025  (months      )
   Biowin4 (Primary Survey Model) :   3.2178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1106
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4136
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 14.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.3532 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.523 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.193E+006
      Log Koc:  6.077 

 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 = 4.106 (BCF = 1.276e+004)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.971E+005  hours   (4.155E+004 days)
    Half-Life from Model Lake : 1.088E+007  hours   (4.532E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00368         0.371        1000       
   Water     1.44            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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