ChemSpider 2D Image | Bayer E 39 Soluble | C16H22N2O6

Bayer E 39 Soluble

  • Molecular FormulaC16H22N2O6
  • Average mass338.356 Da
  • Monoisotopic mass338.147797 Da
  • ChemSpider ID55158

More details:

Featured data source
The Merck Index Online

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

2,5-(Methoxyethoxy)-3,6-bis(ethylenimino)-1,4-benzoquinone
2,5-Bis(1-aziridinyl)-3,6-bis(2-methoxyethoxy)-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Bis(1-aziridinyl)-3,6-bis(2-methoxyethoxy)-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Bis(1-aziridinyl)-3,6-bis(2-méthoxyéthoxy)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1-aziridinyl)-3,6-bis(2-methoxyethoxy)- [ACD/Index Name]
800-24-8 [RN]
Bayer E 39 Soluble
Benzoquinone aziridine
[800-24-8] [RN]
10447-39-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G209R93VOD [DBID]
A 139 [DBID]
A-139 [DBID]
AI3-26382 [DBID]
BRN 0320574 [DBID]
CCRIS 64 [DBID]
NSC 17262 [DBID]
NSC17262 [DBID]
NSC-17262 [DBID]
UNII:G209R93VOD [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 500.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 83.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -2.03
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.30
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.30
Polar Surface Area: 77 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 253.4±5.0 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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    MP  (exp database):  80 deg C
    Subcooled liquid VP: 5.81E-007 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):  4.331e+005
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aziridines
       Vinyl/Allyl Ethers
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1998
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8622  (months      )
   Biowin4 (Primary Survey Model) :   2.7002  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0546
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6616
 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):  7.75E-005 Pa (5.81E-007 mm Hg)
  Log Koa (Koawin est  ): 14.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  71.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.583 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5661 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.019 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.750000 E-17 cm3/molecule-sec
      Half-Life =     0.655 Days (at 7E11 mol/cm3)
      Half-Life =     15.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+014  hours   (4.233E+012 days)
    Half-Life from Model Lake : 1.108E+015  hours   (4.618E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.39e-010       3.21         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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