ChemSpider 2D Image | N-[(E)-[(4S,4aS,5aR,12aS)-4-(Dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-3,4,4a,5,5a,6,12,12a-octahydro-2(1H)-tetracenylidene](hydroxy)methyl]-N~2~,N~2~-dimethylglycinamide | C25H29N3O8

N-[(E)-[(4S,4aS,5aR,12aS)-4-(Dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-3,4,4a,5,5a,6,12,12a-octahydro-2(1H)-tetracenylidene](hydroxy)methyl]-N2,N2-dimethylglycinamide

  • Molecular FormulaC25H29N3O8
  • Average mass499.513 Da
  • Monoisotopic mass499.195465 Da
  • ChemSpider ID4576681
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

Acetamide, 2-(dimethylamino)-N-[(E)-[(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,4,4a,5,5a,6,12,12a-octahydro-10,11,12a-trihydroxy-1,3,12-trioxo-2(1H)-naphthacenylidene]hydroxymethyl]- [ACD/Index Name]
N-[(E)-[(4S,4aS,5aR,12aS)-4-(Dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-3,4,4a,5,5a,6,12,12a-octahydro-2(1H)-tetracenyliden](hydroxy)methyl]-N2,N2-dimethylglycinamid [German] [ACD/IUPAC Name]
N-[(E)-[(4S,4aS,5aR,12aS)-4-(Dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-3,4,4a,5,5a,6,12,12a-octahydro-2(1H)-tetracenylidene](hydroxy)methyl]-N2,N2-dimethylglycinamide [ACD/IUPAC Name]
N-[(E)-[(4S,4aS,5aR,12aS)-4-(Diméthylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-3,4,4a,5,5a,6,12,12a-octahydro-2(1H)-tétracénylidène](hydroxy)méthyl]-N2,N2-diméthylglycinamide [French] [ACD/IUPAC Name]
154445-06-4 [RN]
2-Naphthacenecarboxamide, 4-(dimethylamino)-N-((dimethylamino)acetyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S-(4α,4aα,5aα,12aα))-
2-Naphthacenecarboxamide, 4-(dimethylamino)-N-((dimethylamino)acetyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-
2-NAPHTHACENECARBOXAMIDE,4-(DIMETHYLAMINO)-N-[(DIMETHYLAMINO)ACETYL]-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-,(4S,4AS,5AR,12AS)-
CL 331,002
N,N-Dimethylglycylamido-6-demethyl-6-deoxytetracycline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CL 331002 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 729.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 395.1±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 84.0±5.0 dyne/cm
Molar Volume: 328.0±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  794.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-025  (Modified Grain method)
    Subcooled liquid VP: 1.45E-021 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):  1129
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26211 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 :   8.54E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -26.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6339
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5534  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7664  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0674
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7472
 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):  1.93E-019 Pa (1.45E-021 mm Hg)
  Log Koa (Koawin est  ): 26.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+013 
       Octanol/air (Koa) model:  1.98E+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 = 438.3860 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.567 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    :  219.4
      Log Koc:  2.341 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+025  hours   (6.384E+023 days)
    Half-Life from Model Lake : 1.672E+026  hours   (6.965E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.45e-006       0.452        1000       
   Water     51.8            4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr




                    

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