ChemSpider 2D Image | 3-Carbamoyl-10-chloro-1-(dimethylammonio)-4a,5,7,12-tetrahydroxy-11-methylene-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tetracenolate | C22H21ClN2O8

3-Carbamoyl-10-chloro-1-(dimethylammonio)-4a,5,7,12-tetrahydroxy-11-methylene-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tetracenolate

  • Molecular FormulaC22H21ClN2O8
  • Average mass476.864 Da
  • Monoisotopic mass476.098633 Da
  • ChemSpider ID21234592

More details:

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

2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo- [ACD/Index Name]
3-Carbamoyl-10-chlor-1-(dimethylammonio)-4a,5,7,12-tetrahydroxy-11-methylen-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tetracenolat [German] [ACD/IUPAC Name]
3-Carbamoyl-10-chloro-1-(dimethylammonio)-4a,5,7,12-tetrahydroxy-11-methylene-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tetracenolate [ACD/IUPAC Name]
3-Carbamoyl-10-chloro-1-(diméthylammonio)-4a,5,7,12-tétrahydroxy-11-méthylène-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tétracénolate [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 783.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.5±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 187 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-024  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  5682
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1812.9 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 :   2.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.735E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -17.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5546
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9632  (months      )
   Biowin4 (Primary Survey Model) :   2.9365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1449
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6193
 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):  3.36E-018 Pa (2.52E-020 mm Hg)
  Log Koa (Koawin est  ): 17.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+011 
       Octanol/air (Koa) model:  1.48E+005 
   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 = 312.9062 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.612 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.924999 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.727 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    :  691.8
      Log Koc:  2.840 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.975E+016  hours   (2.073E+015 days)
    Half-Life from Model Lake : 5.427E+017  hours   (2.261E+016 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       0.0357          0.556        1000       
   Water     55.5            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 726 hr

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