ChemSpider 2D Image | trichodermamide A | C20H20N2O9

trichodermamide A

  • Molecular FormulaC20H20N2O9
  • Average mass432.381 Da
  • Monoisotopic mass432.116882 Da
  • ChemSpider ID9158107

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4aS,5R,8R,8aS)-N-(7,8-Dimethoxy-2-oxo-2H-chromen-3-yl)-4a,5,8-trihydroxy-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazin-3-carboxamid [German] [ACD/IUPAC Name]
(4aS,5R,8R,8aS)-N-(7,8-Dimethoxy-2-oxo-2H-chromen-3-yl)-4a,5,8-trihydroxy-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazine-3-carboxamide [ACD/IUPAC Name]
(4aS,5R,8R,8aS)-N-(7,8-Diméthoxy-2-oxo-2H-chromén-3-yl)-4a,5,8-trihydroxy-4a,5,8,8a-tétrahydro-4H-1,2-benzoxazine-3-carboxamide [French] [ACD/IUPAC Name]
4H-1,2-Benzoxazine-3-carboxamide, N-(7,8-dimethoxy-2-oxo-2H-1-benzopyran-3-yl)-4a,5,8,8a-tetrahydro-4a,5,8-trihydroxy-, (4aS,5R,8R,8aS)- [ACD/Index Name]
trichodermamide A

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: 1.682
Molar Refractivity: 100.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.62
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.47
Polar Surface Area: 156 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 64.1±7.0 dyne/cm
Molar Volume: 265.7±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-021  (Modified Grain method)
    Subcooled liquid VP: 6.99E-018 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):  386.1
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.443E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -18.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3234
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7694
   Biowin6 (MITI Non-Linear Model):   0.2043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1552
 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):  9.32E-016 Pa (6.99E-018 mm Hg)
  Log Koa (Koawin est  ): 17.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+009 
       Octanol/air (Koa) model:  1.93E+005 
   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 = 149.8919 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.05E+017  hours   (8.54E+015 days)
    Half-Life from Model Lake : 2.236E+018  hours   (9.316E+016 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       0.0168          0.721        1000       
   Water     48.4            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  0.0931          8.1e+003     0          
     Persistence Time: 821 hr

Click to predict properties on the Chemicalize site


Advertisement