ChemSpider 2D Image | 6',7'-Dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinoline]-1'(4'H)-thione | C15H19NO2S

6',7'-Dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinoline]-1'(4'H)-thione

  • Molecular FormulaC15H19NO2S
  • Average mass277.382 Da
  • Monoisotopic mass277.113647 Da
  • ChemSpider ID669342

More details:

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

6',7'-Dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinoline]-1'(4'H)-thion [German] [ACD/IUPAC Name]
6',7'-Dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinoline]-1'(4'H)-thione [ACD/IUPAC Name]
6',7'-Diméthoxy-2'H-spiro[cyclopentane-1,3'-isoquinoline]-1'(4'H)-thione [French] [ACD/IUPAC Name]
Spiro[cyclopentane-1,3'(2'H)-isoquinoline]-1'(4'H)-thione, 6',7'-dimethoxy- [ACD/Index Name]
332358-92-6 [RN]
6,7-dimethoxyspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-thione
AC1LG5G5
AGN-PC-0JW3MI
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
CHEMBL1483501
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01365880 [DBID]
BIM-0041247.P001 [DBID]
CBMicro_041274 [DBID]
EU-0007390 [DBID]
ZINC00240982 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 421.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.7±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 78.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.90
    ACD/KOC (pH 5.5): 1207.76
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.91
    ACD/KOC (pH 7.4): 1207.83
    Polar Surface Area: 63 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 55.1±5.0 dyne/cm
    Molar Volume: 224.5±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-008  (Modified Grain method)
    Subcooled liquid VP: 2.43E-006 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):  169.6
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.182 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -7.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9602
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1288  (months      )
   Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5121
   Biowin6 (MITI Non-Linear Model):   0.3891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6618
 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):  0.000324 Pa (2.43E-006 mm Hg)
  Log Koa (Koawin est  ): 10.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00926 
       Octanol/air (Koa) model:  0.00966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  0.436 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.8752 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  976.4
      Log Koc:  2.990 

 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 = 2.003 (BCF = 100.8)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.851E+005  hours   (2.021E+004 days)
    Half-Life from Model Lake : 5.292E+006  hours   (2.205E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0112          2.06         1000       
   Water     10.2            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.898           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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