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Search term: PDOLRHLZGYQIGP-OUKQBFOZBR
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Inherent Properties, Identifiers and References
ChemSpider ID: 28487
Empirical Formula: C11H15N3O2
Molecular Weight: 221.2557
Nominal Mass: 221 Da
Average Mass: 221.2557 Da
Monoisotopic Mass: 221.116427 Da
Systematic Name: ethyl 4-dimethylaminoazobenzoate
SMILES: O=C(OCC)c1ccc(/N=N/N(C)C)cc1
InChI: InChI=1/C11H15N3O2/c1-4-16-11(15)9-5-7-10(8-6-9)12-13-14(2)3/h5-8​H,4H2,1-3H3/b13-12+
InChIKey: PDOLRHLZGYQIGP-OUKQBFOZBR
Std. InChI: InChI=1S/C11H15N3O2/c1-4-16-11(15)9-5-7-10(8-6-9)12-13-14(2)3/h5-​8H,4H2,1-3H3/b13-12+
Std. InChIKey: PDOLRHLZGYQIGP-OUKQBFOZSA-N
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Benzoic a​cid, 4- (​3,3-dimet​hyl-1-tri​azenyl)-,​ ethyl es​ter

Benzoic a​cid, 4-(3​,3-dimeth​yl-1-tria​zenyl)-, ​ethyl est​er (9CI)

1(4-Carbe​thoxyphen​yl)-3,3-d​imethyltr​iazene

1-(4-Carb​ethoxyphe​nyl)-3,3-​dimethylt​riazene

1-(p-Carb​ethoxyphe​nyl)-3,3-​dimethylt​riazine

1-(p-Carb​oxyaetylp​henyl)-3,​3-dimethy​ltriazen [German]

21600-51-1 [RN]

3, 3-Dime​thyl-1-(4​-carbetho​xyphenyl)​triazene

3,3-Dimet​hyl-1-(4-​carbethox​yphenyl)t​riazene

Benzoic a​cid, p- (​3,3-dimet​hyl-1-tri​azeno)-, ​ethyl est​er

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 3.70 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 3.7 ACD/LogD (pH 7.4): 3.7
ACD/BCF (pH 5.5): 384.64 ACD/BCF (pH 7.4): 384.64
ACD/KOC (pH 5.5): 2465.94 ACD/KOC (pH 7.4): 2465.95
#H bond acceptors: 5 #H bond donors: 0
#Freely Rotating Bonds: 5 Polar Surface Area: 54.26 Å2
Index of Refraction: 1.528 Molar Refractivity: 62.43 cm3
Molar Volume: 202.5 cm3 Polarizability: 24.75 10-24cm3
Surface Tension: 37.1 dyne/cm Density: 1.09 g/cm3
Flash Point: 143.1 °C Enthalpy of Vaporization: 55.41 kJ/mol
Boiling Point: 313 °C at 760 mmHg Vapour Pressure: 0.00051 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.73
    Log Kow (Exper. database match) =  3.66
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000589  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  25.38
       log Kow used: 3.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.756E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (exp database)
  Log Kaw used:  -6.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8164
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8504  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4811
   Biowin6 (MITI Non-Linear Model):   0.3900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4135
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 10.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  0.00598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3659 E-12 cm3/molecule-sec
      Half-Life =     2.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.6
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.188  years  
  Kb Half-Life at pH 7:     321.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 3.66 (expkow database)

 Volatilization from Water:
    Henry LC:  4.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+005  hours   (7906 days)
    Half-Life from Model Lake :  2.07E+006  hours   (8.625E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.077           58.8         1000       
   Water     16.2            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.998           3.24e+003    0          
     Persistence Time: 776 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 1, 0, 0, 0, 9, 4, 2, 0, 6, 2, 1, 3, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Serine ProteasesThrombin1ba80.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
MetalloenzymesACE, angiotensin-converting enzyme1o860.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Serine ProteasesTrypsin1bju0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesALR2, aldose reductase1ah30.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Other EnzymesNA, neuraminidase1a4g0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
KinasesHSP90, human heat shock protein 901uy60.00
Serine ProteasesFXa, factor Xa1f0r0.00
KinasesTK, thymidine kinase1kim0.00