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Search term: 131-28-2 (Found by approved synonym)

ChemSpider 2D Image | Narceine | C23H27NO8

Narceine

  • Molecular FormulaC23H27NO8
  • Average mass445.462 Da
  • Monoisotopic mass445.173676 Da
  • ChemSpider ID8246

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131-28-2 [RN]
205-021-0 [EINECS]
235-480-2 [EINECS]
6-({6-[2-(Dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl}acetyl)-2,3-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
6-({6-[2-(Dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl}acetyl)-2,3-dimethoxybenzoic acid [ACD/IUPAC Name]
6-[[6-[2-(Dimethylamino)ethyl]-2-methoxy-3,4-(methylenedioxy)phenyl]acetyl]-o-veratric Acid
Acide 6-(2-{6-[2-(diméthylamino)éthyl]-4-méthoxy-1,3-benzodioxol-5-yl}acétyl)-2,3-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 6-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-
Benzoic acid, 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy- [ACD/Index Name]
CTT09X2F1M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002670 [DBID]
AIDS-002670 [DBID]
BRN 0371009 [DBID]
C09591 [DBID]
NIH 10760 [DBID]
NSC34923 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 316.3±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.05
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 104 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 350.5±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-011  (Modified Grain method)
    MP  (exp database):  138 deg C
    Subcooled liquid VP: 3.5E-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):  32.9
       log Kow used: 1.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  780 mg/L (13 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5389 mg/L
    Wat Sol (Exper. database match) =  780.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.525E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -18.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2828
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5850  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1511  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7573
   Biowin6 (MITI Non-Linear Model):   0.3994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4968
 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):  4.67E-008 Pa (3.5E-010 mm Hg)
  Log Koa (Koawin est  ): 20.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.3 
       Octanol/air (Koa) model:  2.01E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.2596 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.903 Min
   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    :  1.285E+004
      Log Koc:  4.109 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.429E+017  hours   (1.845E+016 days)
    Half-Life from Model Lake : 4.832E+018  hours   (2.013E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.94e-012       0.897        1000       
   Water     24.2            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.93e+003 hr




                    

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