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ChemSpider 2D Image | trichodermamide B | C20H19ClN2O8

trichodermamide B

  • Molecular FormulaC20H19ClN2O8
  • Average mass450.827 Da
  • Monoisotopic mass450.083008 Da
  • ChemSpider ID555058

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4aR,5R,8R,8aS)-5-Chlor-N-(7,8-dimethoxy-2-oxo-2H-chromen-3-yl)-4a,8-dihydroxy-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazin-3-carboxamid [German] [ACD/IUPAC Name]
(4aR,5R,8R,8aS)-5-Chloro-N-(7,8-dimethoxy-2-oxo-2H-chromen-3-yl)-4a,8-dihydroxy-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazine-3-carboxamide [ACD/IUPAC Name]
(4aR,5R,8R,8aS)-5-Chloro-N-(7,8-diméthoxy-2-oxo-2H-chromén-3-yl)-4a,8-dihydroxy-4a,5,8,8a-tétrahydro-4H-1,2-benzoxazine-3-carboxamide [French] [ACD/IUPAC Name]
4H-1,2-Benzoxazine-3-carboxamide, 5-chloro-N-(7,8-dimethoxy-2-oxo-2H-1-benzopyran-3-yl)-4a,5,8,8a-tetrahydro-4a,8-dihydroxy-, (4aR,5R,8R,8aS)- [ACD/Index Name]
trichodermamide B
5-Chloro-4a,8-dihydroxy-4a,5,8,8a-tetrahydro-4H-benzo[e][1,2]oxazine-3-carboxylic acid (7,8-dimethoxy-2-oxo-2H-chromen-3-yl)-amide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 104.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 49.33
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.45
Polar Surface Area: 136 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 277.7±7.0 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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-019  (Modified Grain method)
    Subcooled liquid VP: 1.18E-016 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):  205.5
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1208.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.406E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -17.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0445
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9473  (months      )
   Biowin4 (Primary Survey Model) :   3.6613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5545
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0077
 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):  1.57E-014 Pa (1.18E-016 mm Hg)
  Log Koa (Koawin est  ): 18.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+008 
       Octanol/air (Koa) model:  1.05E+006 
   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 = 126.7513 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.100000 E-17 cm3/molecule-sec
      Half-Life =     0.052 Days (at 7E11 mol/cm3)
      Half-Life =      1.245 Hrs
   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    :  81.68
      Log Koc:  1.912 

 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 = 0.071 (BCF = 1.178)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.173E+016  hours   (9.056E+014 days)
    Half-Life from Model Lake : 2.371E+017  hours   (9.879E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0082          0.771        1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


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