ChemSpider 2D Image | N,N-Dimethyl-2-(3,4,6,7-tetramethoxy-1-phenanthryl)ethanamine | C22H27NO4

N,N-Dimethyl-2-(3,4,6,7-tetramethoxy-1-phenanthryl)ethanamine

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID944325

More details:

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

1-Phenanthreneethanamine, 3,4,6,7-tetramethoxy-N,N-dimethyl- [ACD/Index Name]
Dimethyl-[2-(3,4,6,7-tetramethoxy-phenanthren-1-yl)-ethyl]-amine
N,N-Dimethyl-2-(3,4,6,7-tetramethoxy-1-phenanthryl)ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-(3,4,6,7-tetramethoxy-1-phenanthryl)ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-(3,4,6,7-tétraméthoxy-1-phénanthryl)éthanamine [French] [ACD/IUPAC Name]
1-Phenanthreneethanamine,3,4,6,7-tetramethoxy-N,N-dimethyl-
66396-10-9 [RN]
dimethyl[2-(3,4,6,7-tetramethoxyphenanthren-1-yl)ethyl]amine
N,N-dimethyl-2-(3,4,6,7-tetramethoxyphenanthren-1-yl)ethanamine
STK370496

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

BAS 00225281 [DBID]
ChemDiv3_014929 [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: 516.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 146.6±27.3 °C
Index of Refraction: 1.596
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.57
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 8.27
ACD/KOC (pH 7.4): 53.70
Polar Surface Area: 40 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 326.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  2.811
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-013  atm-m3/mole
   Group Method:   6.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -10.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9487
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8206  (months      )
   Biowin4 (Primary Survey Model) :   3.2666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3463
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5771
 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):  1.13E-005 Pa (8.46E-008 mm Hg)
  Log Koa (Koawin est  ): 14.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  60.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.6808 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.147 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.832E+005
      Log Koc:  5.894 

 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 = 2.116 (BCF = 130.6)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.67E+005  hours   (6957 days)
    Half-Life from Model Lake : 1.822E+006  hours   (7.59E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0238          0.905        1000       
   Water     13.6            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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