ChemSpider 2D Image | 8-Chlororugulovasine B | C16H15ClN2O2

8-Chlororugulovasine B

  • Molecular FormulaC16H15ClN2O2
  • Average mass302.755 Da
  • Monoisotopic mass302.082214 Da
  • ChemSpider ID143001
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4R,5R)-8-Chloro-4'-methyl-4-(methylamino)-3,4-dihydro-1H,5'H-spiro[benzo[cd]indole-5,2'-furan]-5'-one [ACD/IUPAC Name]
59787-46-1 [RN]
8-Chlororugulovasine B
Spiro[benz[cd]indole-5(1H),2'(5'H)-furan]-5'-one, 8-chloro-3,4-dihydro-4'-methyl-4-(methylamino)-, (4R,5R)- [ACD/Index Name]
Spiro(benz(cd)indole-5(1H),2'(5'H)-furan)-5'-one, 8-chloro-3,4-dihydro-4'-methyl-4-(phenylamino)-, trans-(±)-

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

U88MC9AU1M [DBID]
UNII:U88MC9AU1M [DBID]
UNII-U88MC9AU1M [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 568.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.3±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 38.89
Polar Surface Area: 54 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 212.7±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  1.421e+004
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18429 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Methacrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.018E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -9.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7899
   Biowin2 (Non-Linear Model)     :   0.8073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3482
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4798
 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):  0.000111 Pa (8.35E-007 mm Hg)
  Log Koa (Koawin est  ): 10.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.0152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.9449 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.856 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.518330 E-17 cm3/molecule-sec
      Half-Life =     0.176 Days (at 7E11 mol/cm3)
      Half-Life =      4.219 Hrs
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.476E+004
      Log Koc:  4.169 

 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 = 0.137 (BCF = 1.371)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.092E+008  hours   (8.716E+006 days)
    Half-Life from Model Lake : 2.282E+009  hours   (9.508E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000143        0.805        1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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