ChemSpider 2D Image | (5-Isothiocyanato-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid | C15H8N2O4S

(5-Isothiocyanato-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid

  • Molecular FormulaC15H8N2O4S
  • Average mass312.300 Da
  • Monoisotopic mass312.020477 Da
  • ChemSpider ID111169

More details:

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

(5-Isothiocyanato-1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl)essigsäure [German] [ACD/IUPAC Name]
(5-Isothiocyanato-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid [ACD/IUPAC Name]
1H-Benz[de]isoquinoline-2(3H)-acetic acid, 5-isothiocyanato-1,3-dioxo- [ACD/Index Name]
Acide (5-isothiocyanato-1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)acétique [French] [ACD/IUPAC Name]
(5-Isothiocyanato-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid
103904-10-5 [RN]
1H-Benz[de]isoquinoline-2(3H)-aceticacid, 5-isothiocyanato-1,3-dioxo-
5-Isothiocyanatoalrestatin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL276870/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 622.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 330.2±27.3 °C
Index of Refraction: 1.744
Molar Refractivity: 81.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.86
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 65.6±7.0 dyne/cm
Molar Volume: 201.9±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-010 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):  3.312
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.864 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid
       Thiocyanates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.467E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -11.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6716
   Biowin2 (Non-Linear Model)     :   0.3137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0547
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5717
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 14.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  80.4 
   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 =  25.2889 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.197E+010  hours   (9.153E+008 days)
    Half-Life from Model Lake : 2.396E+011  hours   (9.985E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0107          10.2         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.203           3.24e+003    0          
     Persistence Time: 762 hr

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