ChemSpider 2D Image | DAMC | C12H13NO2

DAMC

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID6605

More details:

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

201-717-3 [EINECS]
2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-methyl- [ACD/Index Name]
61902-26-9 [RN]
7-(Dimethylamino)-4-methyl-2-benzopyrone
7-(Dimethylamino)-4-methyl-2H-1-benzopyran-2-one
7-(Dimethylamino)-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(Dimethylamino)-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-(Diméthylamino)-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-(Dimethylamino)-4-methylchromen-2-one
7-(Dimethylamino)-4-methylcoumarin
More...

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

TOS1492Q9O [DBID]
AI3-52502 [DBID]
AIDS130385 [DBID]
AIDS-130385 [DBID]
BRN 0169992 [DBID]
CCRIS 4693 [DBID]
FBA 52 [DBID]
NSC 408145 [DBID]
NSC408145 [DBID]
UNII:TOS1492Q9O [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 368.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 153.2±17.4 °C
Index of Refraction: 1.595
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.19
ACD/KOC (pH 5.5): 802.70
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.21
ACD/KOC (pH 7.4): 802.90
Polar Surface Area: 30 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 173.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000192 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):  516.9
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1222.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -5.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6197
   Biowin2 (Non-Linear Model)     :   0.8786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.2162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6654
 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):  0.0256 Pa (0.000192 mm Hg)
  Log Koa (Koawin est  ): 7.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  6.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00421 
       Mackay model           :  0.00929 
       Octanol/air (Koa) model:  0.000482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.0806 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.5
      Log Koc:  2.051 

 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 = 1.023 (BCF = 10.54)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4826  hours   (201.1 days)
    Half-Life from Model Lake : 5.277E+004  hours   (2199 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0397          0.712        1000       
   Water     26.7            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 874 hr

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