ChemSpider 2D Image | ACH-702 | C21H25FN4O3S

ACH-702

  • Molecular FormulaC21H25FN4O3S
  • Average mass432.512 Da
  • Monoisotopic mass432.163147 Da
  • ChemSpider ID13177200

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

7-[(3R)-3-(2-Amino-2-propanyl)-1-pyrrolidinyl]-9-cyclopropyl-6-fluor-8-methoxy[1,2]thiazolo[5,4-b]chinolin-3,4(2H,9H)-dion [German] [ACD/IUPAC Name]
7-[(3R)-3-(2-Amino-2-propanyl)-1-pyrrolidinyl]-9-cyclopropyl-6-fluoro-8-méthoxy[1,2]thiazolo[5,4-b]quinoléine-3,4(2H,9H)-dione [French] [ACD/IUPAC Name]
7-[(3R)-3-(2-Amino-2-propanyl)-1-pyrrolidinyl]-9-cyclopropyl-6-fluoro-8-methoxy[1,2]thiazolo[5,4-b]quinoline-3,4(2H,9H)-dione [ACD/IUPAC Name]
922491-46-1 [RN]
ACH-702
Isothiazolo[5,4-b]quinoline-3,4(2H,9H)-dione, 7-[(3R)-3-(1-amino-1-methylethyl)-1-pyrrolidinyl]-9-cyclopropyl-6-fluoro-8-methoxy- [ACD/Index Name]
7-[(3R)-3-(1-amino-1-methylethyl)-1-pyrrolidinyl]-9-cyclopropyl-6-fluoro-8-methoxyisothiazolo[5,4-b]quinoline-3,4-dione
7-[(3R)-3-(1-amino-1-methyl-ethyl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-isothiazolo[5,4-b]quinoline-3,4-dione
7-[(3R)-3-(1-amino-1-methyl-ethyl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-isothiazolo[5,4-b]quinoline-3,4-quinone
7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

35QF8GE1L1 [DBID]
UNII:35QF8GE1L1 [DBID]
UNII-35QF8GE1L1 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 295.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-013  (Modified Grain method)
    Subcooled liquid VP: 6.35E-011 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):  1.896
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8275.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiazolinone (iso-)
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.073E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -16.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5702
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0585  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6059  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1800
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5398
 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):  8.47E-009 Pa (6.35E-011 mm Hg)
  Log Koa (Koawin est  ): 19.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  354 
       Octanol/air (Koa) model:  1.27E+007 
   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 =  62.9726 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.038 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2431
      Log Koc:  3.386 

 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 = 1.170 (BCF = 14.79)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.805E+014  hours   (3.252E+013 days)
    Half-Life from Model Lake : 8.515E+015  hours   (3.548E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       6.99e-008       3.97         1000       
   Water     4.76            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.548           3.89e+004    0          
     Persistence Time: 7.61e+003 hr

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