ChemSpider 2D Image | ECO 4601 | C28H34N2O4

ECO 4601

  • Molecular FormulaC28H34N2O4
  • Average mass462.581 Da
  • Monoisotopic mass462.251862 Da
  • ChemSpider ID8044671

  • Double-bond stereo - Double-bond stereo

More details:

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Natural Product Updates

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

11H-Dibenzo[b,e][1,4]diazepin-11-one, 5,10-dihydro-4,6,8-trihydroxy-10-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- [ACD/Index Name]
4,6,8-Trihydroxy-10-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-on [German] [ACD/IUPAC Name]
4,6,8-Trihydroxy-10-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one [ACD/IUPAC Name]
4,6,8-Trihydroxy-10-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazépin-11-one [French] [ACD/IUPAC Name]
5,10-dihydro-4,6,8-trihydroxy-10-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-11H-dibenzo(b,e)(1,4)diazepin-11-one
733035-26-2 [RN]
diazepinomicin
ECO 4601
1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
11H-dibenzo(b,E)(1,4)diazepin-11-one, 5,10-dihydro-4,6,8-trihydroxy-10-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YPH994Y0RF [DBID]
UNII:YPH994Y0RF [DBID]
UNII-YPH994Y0RF [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 693.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 373.1±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 135.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28775.67
ACD/KOC (pH 5.5): 54113.12
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 27949.37
ACD/KOC (pH 7.4): 52559.26
Polar Surface Area: 93 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 395.1±3.0 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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-018  (Modified Grain method)
    Subcooled liquid VP: 4.62E-015 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):  5.402e-005
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00027287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.656E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -19.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8511
   Biowin2 (Non-Linear Model)     :   0.4875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1569  (months      )
   Biowin4 (Primary Survey Model) :   3.3964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1941
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6535
 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):  6.16E-013 Pa (4.62E-015 mm Hg)
  Log Koa (Koawin est  ): 26.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+006 
       Octanol/air (Koa) model:  8.47E+013 
   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 = 470.0887 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.382 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.314E+007
      Log Koc:  7.119 

 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 = 4.372 (BCF = 2.356e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.508E+017  hours   (3.545E+016 days)
    Half-Life from Model Lake : 9.282E+018  hours   (3.867E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       1.35e-006       0.153        1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 6.18e+003 hr

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