ChemSpider 2D Image | 9-Anthrylmethyl (diphenylmethyl)carbamate | C29H23NO2

9-Anthrylmethyl (diphenylmethyl)carbamate

  • Molecular FormulaC29H23NO2
  • Average mass417.498 Da
  • Monoisotopic mass417.172882 Da
  • ChemSpider ID287884

More details:

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

(Diphénylméthyl)carbamate de 9-anthrylméthyle [French] [ACD/IUPAC Name]
9-Anthrylmethyl (diphenylmethyl)carbamate [ACD/IUPAC Name]
9-Anthrylmethyl-(diphenylmethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(diphenylmethyl)-, 9-anthracenylmethyl ester [ACD/Index Name]
(Anthracen-9-yl)methyl (diphenylmethyl)carbamate
(ANTHRACEN-9-YL)METHYL N-(DIPHENYLMETHYL)CARBAMATE
61574-47-8 [RN]
ANTHRACEN-9-YLMETHYL N-(DIPHENYLMETHYL)CARBAMATE
CARBAMIC ACID, (DIPHENYLMETHYL)-,9-ANTHRACENYLMETHYL ESTER (9CI)

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

NSC292948 [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: 649.2±54.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.4±31.2 °C
Index of Refraction: 1.683
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 7.18
ACD/BCF (pH 5.5): 169648.63
ACD/KOC (pH 5.5): 192703.13
ACD/LogD (pH 7.4): 7.18
ACD/BCF (pH 7.4): 169628.33
ACD/KOC (pH 7.4): 192680.06
Polar Surface Area: 38 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 343.8±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  9.634e-005
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9897e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.781E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -10.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8845
   Biowin2 (Non-Linear Model)     :   0.8439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4827
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5150
 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):  5.17E-008 Pa (3.88E-010 mm Hg)
  Log Koa (Koawin est  ): 18.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58 
       Octanol/air (Koa) model:  3.16E+005 
   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 = 130.3790 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 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    :  7.44E+007
      Log Koc:  7.872 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.132E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.582  years  
  Kb Half-Life at pH 7:      35.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.320 (BCF = 2.09e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.744E+009  hours   (1.143E+008 days)
    Half-Life from Model Lake : 2.993E+010  hours   (1.247E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00461         1.97         1000       
   Water     1.72            900          1000       
   Soil      38.7            1.8e+003     1000       
   Sediment  59.6            8.1e+003     0          
     Persistence Time: 3.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement