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Search term: MF = 'C_{18}H_{19}NO_{4}'

ChemSpider 2D Image | DG8545700 | C18H19NO4

DG8545700

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID72169

More details:






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

2-(4-(Diethylamino)-2-hydroxybenzoyl)benzoic acid
2-(4-Diethylamino-2-hydroxybenzoyl)benzoic Acid
2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoesäure [German] [ACD/IUPAC Name]
2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid [ACD/IUPAC Name]
2-{[4-(diethylamino)-2-hydroxyphenyl]carbonyl}benzoic acid
227-370-8 [EINECS]
5809-23-4 [RN]
Acide 2-[4-(diéthylamino)-2-hydroxybenzoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]- [ACD/Index Name]
DG8545700
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

X4K32L28QB [DBID]
AIDS132277 [DBID]
AIDS-132277 [DBID]
BAS 01317246 [DBID]
CCRIS 4693 [DBID]
MLS000035475 [DBID]
NCI60_008083 [DBID]
NSC625797 [DBID]
SMR000123090 [DBID]
UNII:X4K32L28QB [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 537.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 278.7±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 5.53
ACD/KOC (pH 5.5): 29.08
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.32
Polar Surface Area: 78 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 249.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  5.926
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  325.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.3131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4112
   Biowin6 (MITI Non-Linear Model):   0.1353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0595
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3670 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277
      Log Koc:  2.442 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.248E+009  hours   (3.02E+008 days)
    Half-Life from Model Lake : 7.907E+010  hours   (3.294E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       9.94e-005       1.18         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.62            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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