InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	8131
Empirical Formula:	C₁₀H₁₀O₂
Molecular Weight:	162.1852
Nominal Mass:	162 Da
Average Mass:	162.1852 Da
Monoisotopic Mass:	162.06808 Da

Systematic Name:

5-prop-1-enyl-1,3-benzodioxole

SMILES:

O1c2ccc(cc2OC1)C=CC

InChI:

InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3

InChIKey:

VHVOLFRBFDOUSH-UHFFFAOYAP

Associated Data Sources and Commercial Suppliers

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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

safrole [Wiki]

204-410-2 [EINECS/ELINCS]

(Allyldioxy)benzene methylene ether

1,2-(Methylenedioxy)-4-propenylbenzene

1,2-methylenedioxy-4-allyl-Benzene

1-Allyl,3,4-methylenedioxy benzene

3, 4-(Methylenedioxy)allylbenzene

3,4-(Methylenedioxy)allylbenzene

4-Allyl-1,2-methylenedioxybenzene

4-allylpyrocatechol formaldehyde acetal

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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

Predicted Properties

LogP:	ACD/LogP: 3.34 XLogP: 3.20 ALOGPS: 2.92	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.34	ACD/LogD (pH 7.4):	3.34
ACD/BCF (pH 5.5):	204.92	ACD/BCF (pH 7.4):	204.92
ACD/KOC (pH 5.5):	1571.22	ACD/KOC (pH 7.4):	1571.22
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.597	Molar Refractivity:	48.3 cm³
Molar Volume:	141.5 cm³	Polarizability:	19.14 10^-24cm³
Surface Tension:	44.4 dyne/cm	Density:	1.145 g/cm³
Flash Point:	110.1 °C	Enthalpy of Vaporization:	46.75 kJ/mol
Boiling Point:	249.9 °C at 760 mmHg	Vapour Pressure:	0.0352 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0245  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  6.75 deg C
    BP  (exp database):  252 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.68
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-006  atm-m3/mole
   Group Method:   3.62E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.896E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -3.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9342
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6773
   Biowin6 (MITI Non-Linear Model):   0.7617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5592
 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):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 7.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  2.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  0.000224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2118 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.8118 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.684 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.531 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.5
      Log Koc:  2.473 

 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 = 1.894 (BCF = 78.42)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.0362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.32  hours
    Half-Life from Model Lake :      121.2  hours   (5.05 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.65  percent
    Total to Air:               87.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            1.83         1000       
   Water     58.1            900          1000       
   Soil      37.2            1.8e+003     1000       
   Sediment  3.1             8.1e+003     0          
     Persistence Time: 135 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 3, 3, 2, 2, 6, 0, 0, 0, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00