ChemSpider 2D Image | N-(2-Fluorophenyl)-2-(1'H-spiro[cycloheptane-1,2'-quinazolin]-4'-ylsulfanyl)acetamide | C22H24FN3OS

N-(2-Fluorophenyl)-2-(1'H-spiro[cycloheptane-1,2'-quinazolin]-4'-ylsulfanyl)acetamide

  • Molecular FormulaC22H24FN3OS
  • Average mass397.509 Da
  • Monoisotopic mass397.162415 Da
  • ChemSpider ID6412047

More details:

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

Acetamide, N-(2-fluorophenyl)-2-(spiro[cycloheptane-1,2'(1'H)-quinazolin]-4'-ylthio)- [ACD/Index Name]
N-(2-Fluorophenyl)-2-(1'H-spiro[cycloheptane-1,2'-quinazolin]-4'-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-2-(1'H-spiro[cycloheptane-1,2'-quinazolin]-4'-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-2-(1'H-spiro[cycloheptane-1,2'-quinazolin]-4'-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
2-((1'H-spiro[cycloheptane-1,2'-quinazolin]-4'-yl)thio)-N-(2-fluorophenyl)acetamide
893789-15-6 [RN]
N-(2-fluorophenyl)-2-(1'H-spiro[cycloheptane-1,2'-quinazolin]-4'-ylthio)acetamide
N-(2-fluorophenyl)-2-{1'H-spiro[cycloheptane-1,2'-quinazoline]sulfanyl}acetamide
N-(2-fluorophenyl)-2-spiro[1,2-dihydroquinazoline-2,1'-cycloheptane]-4-ylthioacetamide

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

ZINC06902016 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.4±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 816.67
ACD/KOC (pH 5.5): 3761.94
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1222.96
ACD/KOC (pH 7.4): 5633.48
Polar Surface Area: 79 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 306.7±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-012  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  0.01277
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.069E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -11.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4592
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5125  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1830
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8014
 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):  6.35E-008 Pa (4.76E-010 mm Hg)
  Log Koa (Koawin est  ): 17.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.3 
       Octanol/air (Koa) model:  1.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0085 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.808 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    :  2.964E+005
      Log Koc:  5.472 

 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 = 4.165 (BCF = 1.461e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+010  hours   (6.05E+008 days)
    Half-Life from Model Lake : 1.584E+011  hours   (6.599E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.000239        3.61         1000       
   Water     0.913           4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  42.4            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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