ChemSpider 2D Image | (1R,4aR,12aS)-3-Acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-2,5(1H,4aH)-tetracenedione | C22H21NO7

(1R,4aR,12aS)-3-Acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-2,5(1H,4aH)-tetracenedione

  • Molecular FormulaC22H21NO7
  • Average mass411.405 Da
  • Monoisotopic mass411.131805 Da
  • ChemSpider ID64494

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4aR,12aS)-3-Acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-2,5(1H,4aH)-tetracendion [German] [ACD/IUPAC Name]
(1R,4aR,12aS)-3-Acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-2,5(1H,4aH)-tetracenedione [ACD/IUPAC Name]
(1R,4aR,12aS)-3-Acétyl-1-amino-4,4a,6,7-tétrahydroxy-8,11-diméthyl-12,12a-dihydro-2,5(1H,4aH)-tétracènedione [French] [ACD/IUPAC Name]
2,5(1H,4aH)-Naphthacenedione, 3-acetyl-1-amino-12,12a-dihydro-4,4a,6,7-tetrahydroxy-8,11-dimethyl-, (1R,4aR,12aS)- [ACD/Index Name]
(1R,4AR,12AS)-3-ACETYL-1-AMINO-4,4A,6,7-TETRAHYDROXY-8,11-DIMETHYL-1,2,4A,5,12,12A-HEXAHYDROTETRACENE-2,5-DIONE
(1R,4AR,12AS)-3-ACETYL-1-AMINO-4,4A,6,7-TETRAHYDROXY-8,11-DIMETHYL-12,12A-DIHYDRO-1H-TETRACENE-2,5-DIONE
1,12-(4H,5H)-Naphthacenedione, 2-acetyl-4-α-amino-4a-β,12a-dihydro- 3,10,11,12a-β-tetrahydroxy-6,9-dimethyl-
2-Decarboxamido-2-acetyl-4-dedimethylamino-4-epiamino-9-methyl-5a,6-anhydrotetracycline
2-Decarboxamido-2-acetyl-4-desdimethylamino-4-amino-9-methyl-5a,6-anhydrotetracycline
Cetocycline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 673.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 361.1±31.5 °C
Index of Refraction: 1.749
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.73
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 90.6±3.0 dyne/cm
Molar Volume: 261.6±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-019  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  1781
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0159e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.052E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -20.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0964
   Biowin2 (Non-Linear Model)     :   0.4652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0831  (months      )
   Biowin4 (Primary Survey Model) :   3.0806  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3009
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2592
 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):  2.79E-014 Pa (2.09E-016 mm Hg)
  Log Koa (Koawin est  ): 21.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+008 
       Octanol/air (Koa) model:  4.5E+008 
   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 = 365.1207 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.092 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec
      Half-Life =     2.425 Days (at 7E11 mol/cm3)
      Half-Life =     58.209 Hrs
   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    :  238.2
      Log Koc:  2.377 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+019  hours   (4.998E+017 days)
    Half-Life from Model Lake : 1.309E+020  hours   (5.452E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.77e-006       0.695        1000       
   Water     44.7            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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