ChemSpider 2D Image | Tomaymycin | C16H20N2O4

Tomaymycin

  • Molecular FormulaC16H20N2O4
  • Average mass304.341 Da
  • Monoisotopic mass304.142303 Da
  • ChemSpider ID13076951

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E,11R,11aS)-2-Ethyliden-8-hydroxy-7,11-dimethoxy-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-on [German] [ACD/IUPAC Name]
(2E,11R,11aS)-2-Ethylidene-8-hydroxy-7,11-dimethoxy-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one [ACD/IUPAC Name]
(2E,11R,11aS)-2-Éthylidène-8-hydroxy-7,11-diméthoxy-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazépin-5-one [French] [ACD/IUPAC Name]
35050-55-6 [RN]
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 2-ethylidene-1,2,3,10,11,11a-hexahydro-8-hydroxy-7,11-dimethoxy-, (2E,11R,11aS)- [ACD/Index Name]
Tomaymycin
(E)-tomaymycin
2-Ethylidene-8-hydroxy-7,11-dimethoxy-1,2,3,10,11,11a-hexahydro-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one,2-ethylidene-1,2,3,10,11,11a-hexahydro-8-hydroxy-7,11-dimethoxy-,(2E,11R,11aS)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 541.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 281.1±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.11
ACD/KOC (pH 5.5): 95.67
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.76
ACD/KOC (pH 7.4): 87.54
Polar Surface Area: 71 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 230.5±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-010  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  3774
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7732.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.438E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -15.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4794
   Biowin2 (Non-Linear Model)     :   0.3098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1248
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6723
 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):  2.95E-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 16.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  2.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 441.0919 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.459 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.56
      Log Koc:  1.994 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.369E+014  hours   (5.705E+012 days)
    Half-Life from Model Lake : 1.494E+015  hours   (6.224E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.45e-009       0.305        1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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