ChemSpider 2D Image | N-(4-Isopropylphenyl)-2-(1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-ylsulfanyl)acetamide | C24H29N3OS

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

  • Molecular FormulaC24H29N3OS
  • Average mass407.572 Da
  • Monoisotopic mass407.203125 Da
  • ChemSpider ID7442446

More details:

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

Acetamide, N-[4-(1-methylethyl)phenyl]-2-(spiro[cyclohexane-1,2'(1'H)-quinazolin]-4'-ylthio)- [ACD/Index Name]
N-(4-Isopropylphenyl)-2-(1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-2-(1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-(4-Isopropylphényl)-2-(1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
2-((1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-yl)thio)-N-(4-isopropylphenyl)acetamide
893788-26-6 [RN]
N-(4-isopropylphenyl)-2-(1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-ylthio)acetamide
N-(4-propan-2-ylphenyl)-2-spiro[1H-quinazoline-2,1'-cyclohexane]-4-ylsulfanylacetamide
N-[4-(methylethyl)phenyl]-2-spiro[1,2-dihydroquinazoline-2,1'-cyclohexane]-4-ylthioacetamide
N-[4-(propan-2-yl)phenyl]-2-(1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-ylsulfanyl)acetamide
More...

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

ZINC08023516 [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: 606.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.8±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 120.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4079.75
ACD/KOC (pH 5.5): 11812.81
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6261.83
ACD/KOC (pH 7.4): 18130.95
Polar Surface Area: 79 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 334.2±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-013  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.0008123
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.559E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4006
   Biowin2 (Non-Linear Model)     :   0.0415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8223  (months      )
   Biowin4 (Primary Survey Model) :   3.1348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2590
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9219
 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):  2.19E-008 Pa (1.64E-010 mm Hg)
  Log Koa (Koawin est  ): 19.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  137 
       Octanol/air (Koa) model:  2.65E+006 
   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 =  82.6207 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 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    :  4.8E+005
      Log Koc:  5.681 

 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 = 3.926 (BCF = 8424)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+010  hours   (4.876E+008 days)
    Half-Life from Model Lake : 1.277E+011  hours   (5.32E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00191         3.11         1000       
   Water     1.2             1.44e+003    1000       
   Soil      41.5            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 6.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement