ChemSpider 2D Image | (4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-6,10,12a-trihydroxy-1,3,11,12-tetraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydro-2-tetracenecarboxamide | C21H21ClN2O8

(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-6,10,12a-trihydroxy-1,3,11,12-tetraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydro-2-tetracenecarboxamide

  • Molecular FormulaC21H21ClN2O8
  • Average mass464.853 Da
  • Monoisotopic mass464.098633 Da
  • ChemSpider ID8225691
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(4S,4aS,5aS,6S,12aS)-7-Chlor-4-(dimethylamino)-6,10,12a-trihydroxy-1,3,11,12-tetraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydro-2-tetracencarboxamid [German] [ACD/IUPAC Name]
(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-6,10,12a-trihydroxy-1,3,11,12-tetraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydro-2-tetracenecarboxamide [ACD/IUPAC Name]
(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(diméthylamino)-6,10,12a-trihydroxy-1,3,11,12-tétraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodécahydro-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydro-6,10,12a-trihydroxy-1,3,11,12-tetraoxo-, (4S,4aS,5aS,6S,12aS)- [ACD/Index Name]
(2E,4S,4aS,5aS,6S,12aS)-2-[amino(hydroxy)methylene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione;hydrochloride

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

Density: 1.7±0.1 g/cm3
Boiling Point: 833.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.0±3.0 kJ/mol
Flash Point: 457.9±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.09
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 92.6±5.0 dyne/cm
Molar Volume: 279.4±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-021  (Modified Grain method)
    Subcooled liquid VP: 3.73E-018 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):  223.2
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.590E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -25.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4666
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5706  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2305
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1369
 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):  4.97E-016 Pa (3.73E-018 mm Hg)
  Log Koa (Koawin est  ): 27.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+009 
       Octanol/air (Koa) model:  3.7E+014 
   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 = 168.3040 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  63.31
      Log Koc:  1.801 

 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 = -0.358 (BCF = 0.4381)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.295E+024  hours   (9.563E+022 days)
    Half-Life from Model Lake : 2.504E+025  hours   (1.043E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.12e-009       1.53         1000       
   Water     36.6            4.32e+003    1000       
   Soil      63.3            8.64e+003    1000       
   Sediment  0.0973          3.89e+004    0          
     Persistence Time: 2.11e+003 hr




                    

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