ChemSpider 2D Image | 6-Chloro-2-cyclohexyl-1'-[3-(dimethylamino)propyl]-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione | C22H30ClN3O3

6-Chloro-2-cyclohexyl-1'-[3-(dimethylamino)propyl]-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione

  • Molecular FormulaC22H30ClN3O3
  • Average mass419.945 Da
  • Monoisotopic mass419.197571 Da
  • ChemSpider ID2339980

More details:

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

6-Chlor-2-cyclohexyl-1'-[3-(dimethylamino)propyl]-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dion [German] [ACD/IUPAC Name]
6-Chloro-2-cyclohexyl-1'-[3-(dimethylamino)propyl]-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione [ACD/IUPAC Name]
6-Chloro-2-cyclohexyl-1'-[3-(diméthylamino)propyl]-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione [French] [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2',5'-dione, 6-chloro-2-cyclohexyl-1'-[3-(dimethylamino)propyl]-2,3-dihydro- [ACD/Index Name]
110675-51-9 [RN]
6-Chloro-2-cyclohexyl-1'-(3-(dimethylamino)propyl)-2,3-dihydrospiro(4H-1-benzopyran-4,4'-imidazolidine)-2',5'-dione
6-Chloro-2-cyclohexyl-3'-[3-(dimethylamino)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
M79193
Spiro(4H-1-benzopyran-4,4'-imidazolidine)-2',5'-dione, 6-chloro-2-cyclohexyl-1'-(3-(dimethylamino)propyl)-2,3-dihydro-

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

M 79193 [DBID]
M-79193 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 112.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 5.59
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 15.48
ACD/KOC (pH 7.4): 70.04
Polar Surface Area: 62 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 327.6±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  1.08
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98021 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -10.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3003
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6224  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6901  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2410
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7878
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 14.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  160 
   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 = 252.5415 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   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    :  1.515E+004
      Log Koc:  4.180 

 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 = 2.301 (BCF = 200)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.026E+009  hours   (1.678E+008 days)
    Half-Life from Model Lake : 4.392E+010  hours   (1.83E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00394         0.981        1000       
   Water     5.12            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  1.68            3.89e+004    0          
     Persistence Time: 6.14e+003 hr

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