ChemSpider 2D Image | (10-Chloro-2-methoxy-5-methyl-7-oxo-1,2,3,4,5,12,15,16-octadehydrogalanthan-4-yl)acetic acid | C19H14ClNO4

(10-Chloro-2-methoxy-5-methyl-7-oxo-1,2,3,4,5,12,15,16-octadehydrogalanthan-4-yl)acetic acid

  • Molecular FormulaC19H14ClNO4
  • Average mass355.772 Da
  • Monoisotopic mass355.061127 Da
  • ChemSpider ID4954936

More details:

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

(10-Chlor-2-methoxy-5-methyl-7-oxo-1,2,3,4,5,12,15,16-octadehydrogalanthan-4-yl)essigsäure [German] [ACD/IUPAC Name]
(10-Chloro-2-methoxy-5-methyl-7-oxo-1,2,3,4,5,12,15,16-octadehydrogalanthan-4-yl)acetic acid [ACD/IUPAC Name]
7H-Pyrrolo[3,2,1-de]phenanthridine-4-acetic acid, 10-chloro-2-methoxy-5-methyl-7-oxo- [ACD/Index Name]
Acide (10-chloro-2-méthoxy-5-méthyl-7-oxo-1,2,3,4,5,12,15,16-octadéhydrogalanthan-4-yl)acétique [French] [ACD/IUPAC Name]
10-Chloro-2-methoxy-5-methyl-7H-pyrrolo(3,2,1-d,e)phenanthrid-7-one-4-acetic acid
51806-88-3 [RN]
7H-Pyrrolo(3,2,1-de)phenanthridine-4-acetic acid, 10-chloro-2-methoxy-5-methyl-7-oxo-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 531.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 275.4±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 17.70
ACD/KOC (pH 5.5): 108.77
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.91
Polar Surface Area: 69 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 241.0±7.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-011  (Modified Grain method)
    Subcooled liquid VP: 7.56E-009 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):  0.4061
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86436 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.640E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.5373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2017
 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):  1.01E-006 Pa (7.56E-009 mm Hg)
  Log Koa (Koawin est  ): 16.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98 
       Octanol/air (Koa) model:  4.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.8301 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.754 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.215830 E-17 cm3/molecule-sec
      Half-Life =     0.517 Days (at 7E11 mol/cm3)
      Half-Life =     12.412 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1409
      Log Koc:  3.149 

 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: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.43E+010  hours   (3.513E+009 days)
    Half-Life from Model Lake : 9.196E+011  hours   (3.832E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.64e-005       0.918        1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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