ChemSpider 2D Image | aeroplysinin | C9H9Br2NO3

aeroplysinin

  • Molecular FormulaC9H9Br2NO3
  • Average mass338.981 Da
  • Monoisotopic mass336.894897 Da
  • ChemSpider ID90646

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-aeroplysinin
(+)-AEROPLYSININ-1
(1S-trans)-3,5-Dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadiene-1-acetonitrile
[(1S,6R)-3,5-Dibrom-1,6-dihydroxy-4-methoxy-2,4-cyclohexadien-1-yl]acetonitril [German] [ACD/IUPAC Name]
[(1S,6R)-3,5-Dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadien-1-yl]acetonitrile [ACD/IUPAC Name]
[(1S,6R)-3,5-Dibromo-1,6-dihydroxy-4-méthoxy-2,4-cyclohexadién-1-yl]acétonitrile [French] [ACD/IUPAC Name]
[(1S,6R)-3,5-Dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile
2,4-Cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1S,6R)- [ACD/Index Name]
2,4-Cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1S-trans)-
28656-91-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 170364 [DBID]
NSC170364 [DBID]
NSC286160 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 479.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.7±6.0 kJ/mol
Flash Point: 243.8±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 61.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.29
ACD/KOC (pH 5.5): 171.65
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.28
ACD/KOC (pH 7.4): 171.50
Polar Surface Area: 73 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 168.2±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  8145
       log Kow used: -0.37 (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:
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.831E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4283
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2675
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0079
 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):  5.01E-006 Pa (3.76E-008 mm Hg)
  Log Koa (Koawin est  ): 10.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.0112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8519 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.238328 E-17 cm3/molecule-sec
      Half-Life =     0.925 Days (at 7E11 mol/cm3)
      Half-Life =     22.211 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.707E+009  hours   (1.961E+008 days)
    Half-Life from Model Lake : 5.135E+010  hours   (2.14E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.96e-005       4.39         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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