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ChemSpider 2D Image | N-[2-(Diethylamino)ethyl]abieta-8,11,13-trien-18-amide | C26H42N2O

N-[2-(Diethylamino)ethyl]abieta-8,11,13-trien-18-amide

  • Molecular FormulaC26H42N2O
  • Average mass398.625 Da
  • Monoisotopic mass398.329712 Da
  • ChemSpider ID167560
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-Phenanthrenecarboxamide, N-[2-(diethylamino)ethyl]-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- [ACD/Index Name]
N-[2-(Diethylamino)ethyl]abieta-8,11,13-trien-18-amid [German] [ACD/IUPAC Name]
N-[2-(Diethylamino)ethyl]abieta-8,11,13-trien-18-amide [ACD/IUPAC Name]
N-[2-(Diéthylamino)éthyl]abiéta-8,11,13-trién-18-amide [French] [ACD/IUPAC Name]
(1R-(1α,4aβ,10aα))-N-(2-(Diethylamino)ethyl)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide
(1R,4AS,10AR)-N-[2-(DIETHYLAMINO)ETHYL]-1,4A-DIMETHYL-7-(PROPAN-2-YL)-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXAMIDE
(1R,4AS,10AR)-N-[2-(DIETHYLAMINO)ETHYL]-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXAMIDE
1-PHENANTHRENECARBOXAMIDE,N-[2-(DIETHYLAMINO)ETHYL]-1,2,3,4,4A,9,10,10A-OCTAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-,[1R-(1A,4AB,10AA)]- (9CI)
27527-13-5 [RN]
N-(Diethylaminoethyl)dehydroabietamide

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

E 25 [DBID]
E-25 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 532.6±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±29.8 °C
Index of Refraction: 1.523
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 49.35
ACD/KOC (pH 5.5): 79.09
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 761.15
ACD/KOC (pH 7.4): 1219.76
Polar Surface Area: 32 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 401.3±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.01031
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.173E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -9.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3041
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7461  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0461
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7786
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 15.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  1.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6782 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.269E+006
      Log Koc:  6.630 

 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 = 4.242 (BCF = 1.746e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+008  hours   (5.26E+006 days)
    Half-Life from Model Lake : 1.377E+009  hours   (5.738E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.000669        1.8          1000       
   Water     0.868           4.32e+003    1000       
   Soil      55              8.64e+003    1000       
   Sediment  44.1            3.89e+004    0          
     Persistence Time: 1.36e+004 hr




                    

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