ChemSpider 2D Image | (9,11,13-Trimethyl-8,15-dioxatetracyclo[10.2.2.0~2,7~.0~9,14~]hexadeca-2,4,6-trien-12-yl)methyl phenylcarbamate | C25H29NO4

(9,11,13-Trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl)methyl phenylcarbamate

  • Molecular FormulaC25H29NO4
  • Average mass407.502 Da
  • Monoisotopic mass407.209656 Da
  • ChemSpider ID2123322

More details:






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

(9,11,13-Trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl)methyl phenylcarbamate [ACD/IUPAC Name]
(9,11,13-Trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl)methyl-phenylcarbamat [German] [ACD/IUPAC Name]
3,5-Ethano-2H,5H-pyrano[3,2-c][1]benzopyran-3(4H)-methanol, 4a,10b-dihydro-4,5,12-trimethyl-, phenylcarbamate [ACD/Index Name]
Phénylcarbamate de (9,11,13-triméthyl-8,15-dioxatétracyclo[10.2.2.02,7.09,14]hexadéca-2,4,6-trién-12-yl)méthyle [French] [ACD/IUPAC Name]
N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide
N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadeca-2(7),3,5-trien-12-yl)methoxy]carboxamide

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

BAS 00672241 [DBID]
BIM-0020298.P001 [DBID]
CBMicro_020414 [DBID]
ChemDiv1_020699 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 491.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.2±26.8 °C
Index of Refraction: 1.589
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25628.14
ACD/KOC (pH 5.5): 49813.18
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25628.26
ACD/KOC (pH 7.4): 49813.40
Polar Surface Area: 57 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 341.2±3.0 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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-010  (Modified Grain method)
    Subcooled liquid VP: 7.16E-008 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):  0.04058
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1779
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7829  (months      )
   Biowin4 (Primary Survey Model) :   3.2188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0201
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8536
 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):  9.55E-006 Pa (7.16E-008 mm Hg)
  Log Koa (Koawin est  ): 16.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5873 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.852E+004
      Log Koc:  4.586 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.656 (BCF = 4529)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.994E+009  hours   (2.914E+008 days)
    Half-Life from Model Lake : 7.629E+010  hours   (3.179E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       8.89e-006       2.2          1000       
   Water     3.43            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  39.4            1.3e+004     0          
     Persistence Time: 4.6e+003 hr




                    

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