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ChemSpider 2D Image | (2E,4S,4aR,5S,5aR,6S,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione | C22H24N2O9

(2E,4S,4aR,5S,5aR,6S,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione

  • Molecular FormulaC22H24N2O9
  • Average mass460.434 Da
  • Monoisotopic mass460.148193 Da
  • ChemSpider ID4445380
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2E,4S,4aR,5S,5aR,6S,12aS)-2-[Amino(hydroxy)methylen]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2E,4S,4aR,5S,5aR,6S,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2E,4S,4aR,5S,5aR,6S,12aS)-2-[Amino(hydroxy)méthylène]-4-(diméthylamino)-5,6,10,11,12a-pentahydroxy-6-méthyl-4a,5a,6,12a-tétrahydro-1,3,12(2H,4H,5H)-tétracènetrione [French] [ACD/IUPAC Name]
1,3,12(2H,4H,5H)-Naphthacenetrione, 2-(aminohydroxymethylene)-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-5,6,10,11,12a-pentahydroxy-6-methyl-, (2E,4S,4aR,5S,5aR,6S,12aS)- [ACD/Index Name]
cid_5282186
Oxytetracycline [INN] [Wiki]

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

DivK1c_000225 [DBID]
KBio1_000225 [DBID]
KBio2_001535 [DBID]
KBio2_004103 [DBID]
KBio2_006671 [DBID]
KBio3_001651 [DBID]
KBioGR_000912 [DBID]
KBioSS_001535 [DBID]
MLS000069429 [DBID]
NINDS_000225 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 727.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 394.0±32.9 °C
Index of Refraction: 1.762
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 111.3±5.0 dyne/cm
Molar Volume: 268.2±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) =  -1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-023  (Modified Grain method)
    Subcooled liquid VP: 8.86E-020 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):  1.433e+005
       log Kow used: -1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3275e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.72  (KowWin est)
  Log Kaw used:  -24.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7215
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9959  (months      )
   Biowin4 (Primary Survey Model) :   2.9932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4025
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7938
 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):  1.18E-017 Pa (8.86E-020 mm Hg)
  Log Koa (Koawin est  ): 22.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+011 
       Octanol/air (Koa) model:  2.42E+010 
   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 = 384.6548 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.021 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.974991 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.064 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    :  233.2
      Log Koc:  2.368 

 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: -1.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.656E+023  hours   (1.107E+022 days)
    Half-Life from Model Lake : 2.898E+024  hours   (1.207E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.49e-006       0.134        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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