ChemSpider 2D Image | Demeclocycline | C21H21ClN2O8

Demeclocycline

  • Molecular FormulaC21H21ClN2O8
  • Average mass464.853 Da
  • Monoisotopic mass464.098633 Da
  • ChemSpider ID4470600

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Demeclocycline [BAN] [INN] [USAN] [USP] [Wiki]
(2E,4S,4aS,5aS,6S,12aS)-2-[Amino(hydroxy)methylen]-7-chlor-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2E,4S,4aS,5aS,6S,12aS)-2-[Amino(hydroxy)methylene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2E,4S,4aS,5aS,6S,12aS)-2-[Amino(hydroxy)méthylène]-7-chloro-4-(diméthylamino)-6,10,11,12a-tétrahydroxy-4a,5a,6,12a-tétrahydro-1,3,12(2H,4H,5H)-tétracènetrione [French] [ACD/IUPAC Name]
(2E,4S,4aS,5aS,6S,12aS)-2-[Amino(hydroxy)methylene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5a,6,12a-tetrahydrotetracene-1,3,12(2H,4H,5H)-trione
1,3,12(2H,4H,5H)-Naphthacenetrione, 2-(aminohydroxymethylene)-7-chloro-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-6,10,11,12a-tetrahydroxy-, (2E,4S,4aS,5aS,6S,12aS)- [ACD/Index Name]
127-33-3 [RN]
6-Demethyl-7-chlorotetracycline
6-Demethylchlorotetracycline
7-Chloro-6-demethyltetracycline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DivK1c_000863 [DBID]
HSDB 3051 [DBID]
KBio1_000863 [DBID]
KBio2_001376 [DBID]
KBio2_003944 [DBID]
KBio2_006512 [DBID]
KBio3_001355 [DBID]
KBioGR_000926 [DBID]
KBioSS_001376 [DBID]
NINDS_000863 [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 684.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 367.8±31.5 °C
Index of Refraction: 1.761
Molar Refractivity: 109.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 0.57
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): -2.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 108.0±5.0 dyne/cm
Molar Volume: 265.2±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-022  (Modified Grain method)
    Subcooled liquid VP: 3.72E-019 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):  4480
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10123 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 :   7.22E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -23.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7209
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9917  (months      )
   Biowin4 (Primary Survey Model) :   2.9749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3168
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8132
 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):  4.96E-017 Pa (3.72E-019 mm Hg)
  Log Koa (Koawin est  ): 23.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E+010 
       Octanol/air (Koa) model:  8.51E+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 = 330.0313 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.334 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.989 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    :  307.9
      Log Koc:  2.488 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+022  hours   (7.285E+020 days)
    Half-Life from Model Lake : 1.907E+023  hours   (7.947E+021 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       5.08e-006       0.559        1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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